{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,9,9]],"date-time":"2024-09-09T20:05:57Z","timestamp":1725912357812},"publisher-location":"New York, NY","reference-count":225,"publisher":"Springer New York","isbn-type":[{"type":"print","value":"9781493974030"},{"type":"electronic","value":"9781493974047"}],"license":[{"start":{"date-parts":[[2017,9,28]],"date-time":"2017-09-28T00:00:00Z","timestamp":1506556800000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2018]]},"DOI":"10.1007\/978-1-4939-7404-7_3","type":"book-chapter","created":{"date-parts":[[2017,9,27]],"date-time":"2017-09-27T11:31:15Z","timestamp":1506511875000},"page":"61-106","source":"Crossref","is-referenced-by-count":3,"title":["Computer-Aided Drug Design Approaches to Study Key Therapeutic Targets in Alzheimer\u2019s Disease"],"prefix":"10.1007","author":[{"given":"Agostinho","family":"Lemos","sequence":"first","affiliation":[]},{"given":"Rita","family":"Melo","sequence":"additional","affiliation":[]},{"given":"Irina S.","family":"Moreira","sequence":"additional","affiliation":[]},{"given":"M. Nat\u00e1lia D. S.","family":"Cordeiro","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2017,9,28]]},"reference":[{"issue":"2","key":"3_CR1","doi-asserted-by":"crossref","first-page":"495","DOI":"10.1006\/exnr.2000.7397","volume":"163","author":"RT Bartus","year":"2000","unstructured":"Bartus RT (2000) On neurodegenerative diseases, models, and treatment strategies: lessons learned and lessons forgotten a generation following the cholinergic hypothesis. Exp Neurol 163(2):495\u2013529","journal-title":"Exp Neurol"},{"issue":"6","key":"3_CR2","doi-asserted-by":"crossref","first-page":"1397","DOI":"10.1016\/j.neubiorev.2011.03.001","volume":"35","author":"LA Craig","year":"2011","unstructured":"Craig LA, Hong NS, McDonald RJ (2011) Revisiting the cholinergic hypothesis in the development of Alzheimer's disease. Neurosci Biobehav Rev 35(6):1397\u20131409","journal-title":"Neurosci Biobehav Rev"},{"issue":"5580","key":"3_CR3","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1126\/science.1072994","volume":"297","author":"J Hardy","year":"2002","unstructured":"Hardy J, Selkoe DJ (2002) The amyloid hypothesis of Alzheimer's disease: progress and problems on the road to therapeutics. Science 297(5580):353\u2013356","journal-title":"Science"},{"issue":"9","key":"3_CR4","doi-asserted-by":"crossref","first-page":"698","DOI":"10.1038\/nrd3505","volume":"10","author":"E Karran","year":"2011","unstructured":"Karran E, Mercken M, Strooper BD (2011) The amyloid cascade hypothesis for Alzheimer's disease: an appraisal for the development of therapeutics. Nat Rev Drug Discov 10(9):698\u2013712","journal-title":"Nat Rev Drug Discov"},{"issue":"3","key":"3_CR5","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1046\/j.1365-2990.1999.00182.x","volume":"25","author":"M Tolnay","year":"1999","unstructured":"Tolnay M, Probst A (1999) Review: tau protein pathology in Alzheimer's disease and related disorders. Neuropathol Appl Neurobiol 25(3):171\u2013187","journal-title":"Neuropathol Appl Neurobiol"},{"issue":"3","key":"3_CR6","doi-asserted-by":"crossref","first-page":"226","DOI":"10.1016\/j.arcmed.2010.03.007","volume":"41","author":"RB Maccioni","year":"2010","unstructured":"Maccioni RB, Farias G, Morales I, Navarrete L (2010) The revitalized tau hypothesis on Alzheimer's disease. Arch Med Res 41(3):226\u2013231","journal-title":"Arch Med Res"},{"issue":"8","key":"3_CR7","doi-asserted-by":"crossref","first-page":"4188","DOI":"10.1074\/jbc.271.8.4188","volume":"271","author":"RM Nitsch","year":"1996","unstructured":"Nitsch RM, Deng M, Growdon JH, Wurtman RJ (1996) Serotonin 5-HT2A and 5-HT2C receptors stimulate amyloid precursor protein ectodomain secretion. J Biol Chem 271(8):4188\u20134194","journal-title":"J Biol Chem"},{"issue":"4","key":"3_CR8","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1097\/FBP.0b013e3283566082","volume":"23","author":"DL Price","year":"2012","unstructured":"Price DL, Bonhaus DW, McFarland K (2012) Pimavanserin, a 5-HT2A receptor inverse agonist, reverses psychosis-like behaviors in a rodent model of Alzheimer\u2019s disease. Behav Pharmacol 23(4):426\u2013433","journal-title":"Behav Pharmacol"},{"issue":"1","key":"3_CR9","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1016\/S0006-8993(02)03153-0","volume":"951","author":"AA Arjona","year":"2002","unstructured":"Arjona AA, Pooler AM, Lee RK, Wurtman RJ (2002) Effect of a 5-HT2C serotonin agonist, dexnorfenfluramine, on amyloid precursor protein metabolism in guinea pigs. Brain Res 951(1):135\u2013140","journal-title":"Brain Res"},{"key":"3_CR10","doi-asserted-by":"publisher","first-page":"96","DOI":"10.3389\/fnagi.2013.00096","volume":"5","author":"P Giannoni","year":"2013","unstructured":"Giannoni P, Gaven F, De Bundel D, Baranger K, Marchetti-Gauthier E, Roman FS, Valjent E, Marin P, Bockaert J, Rivera S (2013) Early administration of RS 67333, a specific 5-HT4 receptor agonist, prevents amyloidogenesis and behavioral deficits in the 5xFAD mouse model of Alzheimer\u2019s disease. Front Aging Neurosci 5:96. doi: 10.3389\/fnagi.2013.00096 . eCollection 2013","journal-title":"Front Aging Neurosci"},{"key":"3_CR11","doi-asserted-by":"publisher","unstructured":"Pimenova AA, Thathiah A, De Strooper B, Tesseur I (2014) Regulation of amyloid precursor protein processing by serotonin signaling. PLoS One 9(1):e87014. doi: 10.1371\/journal.pone.0087014","DOI":"10.1371\/journal.pone.0087014"},{"issue":"48","key":"3_CR12","doi-asserted-by":"crossref","first-page":"44881","DOI":"10.1074\/jbc.M109008200","volume":"276","author":"SJ Robert","year":"2001","unstructured":"Robert SJ, Zugaza JL, Fischmeister R, Gardier AM, Lezoualc'h F (2001) The human serotonin 5-HT4 receptor regulates secretion of non-amyloidogenic precursor protein. J Biol Chem 276(48):44881\u201344888","journal-title":"J Biol Chem"},{"issue":"7","key":"3_CR13","doi-asserted-by":"crossref","first-page":"1779","DOI":"10.1016\/j.neurobiolaging.2013.01.020","volume":"34","author":"I Tesseur","year":"2013","unstructured":"Tesseur I, Pimenova AA, Lo AC, Ciesielska M, Lichtenthaler SF, De Maeyer JH, Schuurkes JA, D'Hooge R, De Strooper B (2013) Chronic 5-HT4 receptor activation decreases A\u03b2 production and deposition in hAPP\/PS1 mice. Neurobiol Aging 34(7):1779\u20131789","journal-title":"Neurobiol Aging"},{"issue":"17","key":"3_CR14","doi-asserted-by":"crossref","first-page":"7160","DOI":"10.1021\/jm5003952","volume":"57","author":"B Benham\u00fa","year":"2014","unstructured":"Benham\u00fa B, Mart\u00edn-Fontecha M, V\u00e1zquez-Villa H, Pardo L, L\u00f3pez-Rodr\u00edguez ML (2014) Serotonin 5-HT6 receptor antagonists for the treatment of cognitive deficiency in Alzheimer\u2019s disease. J Med Chem 57(17):7160\u20137181","journal-title":"J Med Chem"},{"issue":"5","key":"3_CR15","doi-asserted-by":"crossref","first-page":"374","DOI":"10.2174\/156720510791383831","volume":"7","author":"G Maher-Edwards","year":"2010","unstructured":"Maher-Edwards G, Zvartau-Hind M, Hunter A, Gold M, Hopton G, Jacobs G, Davy M, Williams P (2010) Double-blind, controlled phase II study of a 5-HT6 receptor antagonist, SB-742457, in Alzheimer's disease. Curr Alzheimer Res 7(5):374\u2013385","journal-title":"Curr Alzheimer Res"},{"issue":"2","key":"3_CR16","doi-asserted-by":"crossref","first-page":"207","DOI":"10.2174\/156802610790411036","volume":"10","author":"G Rosse","year":"2010","unstructured":"Rosse G, Schaffhauser H (2010) 5-HT6 receptor antagonists as potential therapeutics for cognitive impairment. Curr Top Med Chem 10(2):207\u2013221","journal-title":"Curr Top Med Chem"},{"issue":"3","key":"3_CR17","doi-asserted-by":"crossref","first-page":"458","DOI":"10.1016\/j.nurt.2008.05.008","volume":"5","author":"N Upton","year":"2008","unstructured":"Upton N, Chuang TT, Hunter AJ, Virley DJ (2008) 5-HT6 receptor antagonists as novel cognitive enhancing agents for Alzheimer's disease. Neurotherapeutics 5(3):458\u2013469","journal-title":"Neurotherapeutics"},{"issue":"4","key":"3_CR18","doi-asserted-by":"crossref","first-page":"941","DOI":"10.1016\/j.neuroscience.2006.07.021","volume":"142","author":"G Arendash","year":"2006","unstructured":"Arendash G, Schleif W, Rezai-Zadeh K, Jackson E, Zacharia L, Cracchiolo J, Shippy D, Tan J (2006) Caffeine protects Alzheimer\u2019s mice against cognitive impairment and reduces brain \u03b2-amyloid production. Neuroscience 142(4):941\u2013952","journal-title":"Neuroscience"},{"key":"3_CR19","doi-asserted-by":"crossref","first-page":"122","DOI":"10.1016\/j.biocel.2014.07.009","volume":"54","author":"S Giunta","year":"2014","unstructured":"Giunta S, Andriolo V, Castorina A (2014) Dual blockade of the A1 and A2A adenosine receptor prevents amyloid \u03b2 toxicity in neuroblastoma cells exposed to aluminum chloride. Int J Biochem Cell Biol 54:122\u2013136","journal-title":"Int J Biochem Cell Biol"},{"issue":"4","key":"3_CR20","doi-asserted-by":"crossref","first-page":"440","DOI":"10.1111\/j.1750-3639.2003.tb00475.x","volume":"13","author":"E Angulo","year":"2003","unstructured":"Angulo E, Casad\u00f3 V, Mallol J, Canela EI, Vi\u00f1als F, Ferrer I, Lluis C, Franco R (2003) A1 adenosine receptors accumulate in neurodegenerative structures in Alzheimer's disease and mediate both amyloid precursor protein processing and tau phosphorylation and translocation. Brain Pathol 13(4):440\u2013451","journal-title":"Brain Pathol"},{"issue":"47","key":"3_CR21","doi-asserted-by":"crossref","first-page":"14741","DOI":"10.1523\/JNEUROSCI.3728-09.2009","volume":"29","author":"PM Canas","year":"2009","unstructured":"Canas PM, Porci\u00fancula LO, Cunha GM, Silva CG, Machado NJ, Oliveira JM, Oliveira CR, Cunha RA (2009) Adenosine A2A receptor blockade prevents synaptotoxicity and memory dysfunction caused by \u03b2-amyloid peptides via p38 mitogen-activated protein kinase pathway. J Neurosci 29(47):14741\u201314751","journal-title":"J Neurosci"},{"issue":"2","key":"3_CR22","doi-asserted-by":"crossref","first-page":"509","DOI":"10.3233\/JAD-111982","volume":"34","author":"J Espinosa","year":"2013","unstructured":"Espinosa J, Rocha A, Nunes F, Costa MS, Schein V, Kazlauckas V, Kalinine E, Souza DO, Cunha RA, Porci\u00fancula LO (2013) Caffeine consumption prevents memory impairment, neuronal damage, and adenosine A2A receptors upregulation in the hippocampus of a rat model of sporadic dementia. J Alzheimers Dis 34(2):509\u2013518","journal-title":"J Alzheimers Dis"},{"issue":"2","key":"3_CR23","doi-asserted-by":"publisher","first-page":"e88508","DOI":"10.1371\/journal.pone.0088508","volume":"9","author":"BV Nagpure","year":"2014","unstructured":"Nagpure BV, Bian JS (2014) Hydrogen sulfide inhibits A2A adenosine receptor agonist induced \u03b2-amyloid production in SH-SY5Y neuroblastoma cells via a cAMP dependent pathway. PLoS One 9(2):e88508. doi: 10.1371\/journal.pone.0088508 . eCollection 2014","journal-title":"PLoS One"},{"issue":"3","key":"3_CR24","doi-asserted-by":"crossref","first-page":"423","DOI":"10.1038\/nn.3930","volume":"18","author":"AG Orr","year":"2015","unstructured":"Orr AG, Hsiao EC, Wang MM, Ho K, Kim DH, Wang X, Guo W, Kang J, Yu GQ, Adame A (2015) Astrocytic adenosine receptor A2A and Gs-coupled signaling regulate memory. Nat Neurosci 18(3):423\u2013434","journal-title":"Nat Neurosci"},{"issue":"48","key":"3_CR25","doi-asserted-by":"crossref","first-page":"17296","DOI":"10.1073\/pnas.1409513111","volume":"111","author":"Y Chen","year":"2014","unstructured":"Chen Y, Peng Y, Che P, Gannon M, Liu Y, Li L, Bu G, van Groen T, Jiao K, Wang Q (2014) \u03b1 2A adrenergic receptor promotes amyloidogenesis through disrupting APP-SorLA interaction. Proc Natl Acad Sci U S A 111(48):17296\u201317301","journal-title":"Proc Natl Acad Sci U S A"},{"issue":"12","key":"3_CR26","doi-asserted-by":"crossref","first-page":"2726","DOI":"10.1016\/j.neurobiolaging.2014.06.011","volume":"35","author":"C Branca","year":"2014","unstructured":"Branca C, Wisely EV, Hartman LK, Caccamo A, Oddo S (2014) Administration of a selective \u03b2 2 adrenergic receptor antagonist exacerbates neuropathology and cognitive deficits in a mouse model of Alzheimer's disease. Neurobiol Aging 35(12):2726\u20132735","journal-title":"Neurobiol Aging"},{"issue":"12","key":"3_CR27","doi-asserted-by":"crossref","first-page":"1390","DOI":"10.1038\/nm1485","volume":"12","author":"Y Ni","year":"2006","unstructured":"Ni Y, Zhao X, Bao G, Zou L, Teng L, Wang Z, Song M, Xiong J, Bai Y, Pei G (2006) Activation of \u03b2 2-adrenergic receptor stimulates \u03b3-secretase activity and accelerates amyloid plaque formation. Nat Med 12(12):1390\u20131396","journal-title":"Nat Med"},{"issue":"15","key":"3_CR28","doi-asserted-by":"crossref","first-page":"4024","DOI":"10.1093\/hmg\/ddu116","volume":"23","author":"EV Wisely","year":"2014","unstructured":"Wisely EV, Xiang YK, Oddo S (2014) Genetic suppression of \u03b2 2-adrenergic receptors ameliorates tau pathology in a mouse model of tauopathies. Hum Mol Genet 23(15):4024\u20134034","journal-title":"Hum Mol Genet"},{"issue":"4","key":"3_CR29","doi-asserted-by":"crossref","first-page":"432","DOI":"10.1038\/nm1555","volume":"13","author":"J Khoury El","year":"2007","unstructured":"El Khoury J, Toft M, Hickman SE, Means TK, Terada K, Geula C, Luster AD (2007) CCR2 deficiency impairs microglial accumulation and accelerates progression of Alzheimer-like disease. Nat Med 13(4):432\u2013438","journal-title":"Nat Med"},{"issue":"1","key":"3_CR30","doi-asserted-by":"publisher","first-page":"e30525","DOI":"10.1371\/journal.pone.0030525","volume":"7","author":"K Westin","year":"2012","unstructured":"Westin K, Buchhave P, Nielsen H, Minthon L, Janciauskiene S, Hansson O (2012) CCL2 is associated with a faster rate of cognitive decline during early stages of Alzheimer's disease. PLoS One 7(1):e30525. doi: 10.1371\/journal.pone.0030525","journal-title":"PLoS One"},{"issue":"12","key":"3_CR31","doi-asserted-by":"crossref","first-page":"777","DOI":"10.1021\/cb800167a","volume":"3","author":"P Bakshi","year":"2008","unstructured":"Bakshi P, Margenthaler E, Laporte V, Crawford F, Mullan M (2008) Novel role of CXCR2 in regulation of \u03b3-secretase activity. ACS Chem Biol 3(12):777\u2013789","journal-title":"ACS Chem Biol"},{"issue":"23","key":"3_CR32","doi-asserted-by":"crossref","first-page":"8102","DOI":"10.1016\/j.bmc.2009.09.051","volume":"17","author":"P Bakshi","year":"2009","unstructured":"Bakshi P, Jin C, Broutin P, Berhane B, Reed J, Mullan M (2009) Structural optimization of a CXCR2-directed antagonist that indirectly inhibits \u03b3-secretase and reduces A\u03b2. Bioorg Med Chem 17(23):8102\u20138112","journal-title":"Med Chem"},{"issue":"2","key":"3_CR33","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1016\/j.cyto.2010.10.008","volume":"53","author":"P Bakshi","year":"2011","unstructured":"Bakshi P, Margenthaler E, Reed J, Crawford F, Mullan M (2011) Depletion of CXCR2 inhibits \u03b3-secretase activity and amyloid-\u03b2 production in a murine model of Alzheimer\u2019s disease. Cytokine 53(2):163\u2013169","journal-title":"Cytokine"},{"issue":"40","key":"3_CR34","doi-asserted-by":"crossref","first-page":"14436","DOI":"10.1523\/JNEUROSCI.3836-11.2011","volume":"31","author":"JC Carroll","year":"2011","unstructured":"Carroll JC, Iba M, Bangasser DA, Valentino RJ, James MJ, Brunden KR, Lee VMY, Trojanowski JQ (2011) Chronic stress exacerbates tau pathology, neurodegeneration, and cognitive performance through a corticotropin-releasing factor receptor-dependent mechanism in a transgenic mouse model of tauopathy. J Neurosci 31(40):14436\u201314449","journal-title":"J Neurosci"},{"issue":"6","key":"3_CR35","doi-asserted-by":"crossref","first-page":"2612","DOI":"10.1523\/JNEUROSCI.3333-14.2015","volume":"35","author":"NJ Justice","year":"2015","unstructured":"Justice NJ, Huang L, Tian JB, Cole A, Pruski M, Hunt AJ, Flores R, Zhu MX, Arenkiel BR, Zheng H (2015) Posttraumatic stress disorder-like induction elevates \u03b2-amyloid levels, which directly activates corticotropin-releasing factor neurons to exacerbate stress responses. J Neurosci 35(6):2612\u20132623","journal-title":"J Neurosci"},{"issue":"16","key":"3_CR36","doi-asserted-by":"crossref","first-page":"6277","DOI":"10.1073\/pnas.1203140109","volume":"109","author":"RA Rissman","year":"2012","unstructured":"Rissman RA, Staup MA, Lee AR, Justice NJ, Rice KC, Vale W, Sawchenko PE (2012) Corticotropin-releasing factor receptor-dependent effects of repeated stress on tau phosphorylation, solubility, and aggregation. Proc Natl Acad Sci U S A 109(16):6277\u20136282","journal-title":"Proc Natl Acad Sci U S A"},{"issue":"3","key":"3_CR37","doi-asserted-by":"crossref","first-page":"781","DOI":"10.3233\/JAD-122164","volume":"34","author":"GA Scullion","year":"2013","unstructured":"Scullion GA, Hewitt KN, Pardon MC (2013) Corticotropin-releasing factor receptor 1 activation during exposure to novelty stress protects against Alzheimer's disease-like cognitive decline in A\u03b2PP\/PS1 mice. J Alzheimers Dis 34(3):781\u2013793","journal-title":"J Alzheimers Dis"},{"issue":"2","key":"3_CR38","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1007\/s12017-012-8180-3","volume":"14","author":"Z Cai","year":"2012","unstructured":"Cai Z, Ratka A (2012) Opioid system and Alzheimer\u2019s disease. NeuroMolecular Med 14(2):91\u2013111","journal-title":"NeuroMolecular Med"},{"key":"3_CR39","doi-asserted-by":"crossref","unstructured":"Medhurst AD, Atkins AR, Beresford IJ, Brackenborough K, Briggs MA, Calver AR, Cilia J, Cluderay JE, Crook B, Davis JB, Davis RK, Davis RP, Dawson LA, Foley AG, Gartlon J, Gonzalez MI, Heslop T, Hirst WD, Jennings C, Jones DNC, Lacroix LP, Martyn A, Ociepka S, Ray A, Regan CM, Roberts JC, Schogger J, Southam E, Stean TO, Trail BK, Upton N, Wadsworth G, Wald JA, White T, Witherington J, Woolley ML, Worby A, Wilson DM (2007) GSK189254, a novel H3 receptor antagonist that binds to histamine H3 receptors in Alzheimer's disease brain and improves cognitive performance in preclinical models. J Pharm Exp Ther 321(3):1032\u20131045","DOI":"10.1124\/jpet.107.120311"},{"issue":"3","key":"3_CR40","doi-asserted-by":"crossref","first-page":"240","DOI":"10.2174\/1567205011310030003","volume":"10","author":"PJ Nathan","year":"2013","unstructured":"Nathan PJ, Boardley R, Scott N, Berges A, Maruff P, Sivananthan T, Upton N, Lowy MT, Nestor PJ, Lai R (2013) The safety, tolerability, pharmacokinetics and cognitive effects of GSK239512, a selective histamine H3 receptor antagonist in patients with mild to moderate Alzheimer's disease: a preliminary investigation. Curr Alzheimer Res 10(3):240\u2013251","journal-title":"Curr Alzheimer Res"},{"issue":"3","key":"3_CR41","doi-asserted-by":"crossref","first-page":"959","DOI":"10.3233\/JAD-140291","volume":"42","author":"GM Haig","year":"2014","unstructured":"Haig GM, Pritchett Y, Meier A, Othman AA, Hall C, Gault LM, Lenz RA (2014) A randomized study of H3 antagonist ABT-288 in mild-to-moderate Alzheimer's dementia. J Alzheimer Dis 42(3):959\u2013971","journal-title":"Alzheimer Dis"},{"issue":"11","key":"3_CR42","doi-asserted-by":"crossref","first-page":"3870","DOI":"10.1523\/JNEUROSCI.4717-09.2010","volume":"30","author":"SH Kim","year":"2010","unstructured":"Kim SH, Fraser PE, Westaway D, George-Hyslop PHS, Ehrlich ME, Gandy S (2010) Group II metabotropic glutamate receptor stimulation triggers production and release of Alzheimer's amyloid \u03b242 from isolated intact nerve terminals. J Neurosci 30(11):3870\u20133875","journal-title":"J Neurosci"},{"issue":"6","key":"3_CR43","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1016\/S0197-0186(96)00119-2","volume":"30","author":"L Kirazov","year":"1997","unstructured":"Kirazov L, L\u00f6ffler T, Schliebs R, Bigl V (1997) Glutamate-stimulated secretion of amyloid precursor protein from cortical rat brain slices. Neurochem Int 30(6):557\u2013563","journal-title":"Neurochem Int"},{"issue":"17","key":"3_CR44","doi-asserted-by":"crossref","first-page":"8083","DOI":"10.1073\/pnas.92.17.8083","volume":"92","author":"R Lee","year":"1995","unstructured":"Lee R, Wurtman RJ, Cox AJ, Nitsch RM (1995) Amyloid precursor protein processing is stimulated by metabotropic glutamate receptors. Proc Natl Acad Sci U S A 92(17):8083\u20138087","journal-title":"Proc Natl Acad Sci U S A"},{"issue":"2","key":"3_CR45","doi-asserted-by":"crossref","first-page":"704","DOI":"10.1046\/j.1471-4159.1997.69020704.x","volume":"69","author":"RM Nitsch","year":"1997","unstructured":"Nitsch RM, Deng A, Wurtman RJ, Growdon JH (1997) Metabotropic glutamate receptor subtype mGluR1\u03b1 stimulates the secretion of the amyloid \u03b2-protein precursor ectodomain. J Neurochem 69(2):704\u2013712","journal-title":"J Neurochem"},{"key":"3_CR46","doi-asserted-by":"crossref","first-page":"244","DOI":"10.1016\/j.brainres.2008.10.055","volume":"1249","author":"HG Lee","year":"2009","unstructured":"Lee HG, Zhu X, Casadesus G, Pall\u00e0s M, Camins A, O'Neill MJ, Nakanishi S, Perry G, Smith MA (2009) The effect of mGluR2 activation on signal transduction pathways and neuronal cell survival. Brain Res 1249:244\u2013250","journal-title":"Brain Res"},{"issue":"1","key":"3_CR47","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1007\/s00213-004-2126-x","volume":"179","author":"S Spinelli","year":"2005","unstructured":"Spinelli S, Ballard T, Gatti-McArthur S, Richards GJ, Kapps M, Woltering T, Wichmann J, Stadler H, Feldon J, Pryce CR (2005) Effects of the mGluR2\/3 agonist LY354740 on computerized tasks of attention and working memory in marmoset monkeys. Psychopharmacol 179(1):292\u2013302","journal-title":"Psychopharmacol"},{"issue":"5","key":"3_CR48","doi-asserted-by":"crossref","first-page":"887","DOI":"10.1016\/j.neuron.2013.06.036","volume":"79","author":"JW Um","year":"2013","unstructured":"Um JW, Kaufman AC, Kostylev M, Heiss JK, Stagi M, Takahashi H, Kerrisk ME, Vortmeyer A, Wisniewski T, Koleske AJ, Gunther EC, Nygaard HB, Strittmatter SM (2013) Metabotropic glutamate receptor 5 is a coreceptor for Alzheimer A\u03b2 oligomer bound to cellular prion protein. Neuron 79(5):887\u2013902","journal-title":"Neuron"},{"key":"3_CR49","doi-asserted-by":"publisher","first-page":"215","DOI":"10.3389\/fnins.2015.00215","volume":"9","author":"A Kumar","year":"2015","unstructured":"Kumar A, Dhull DK, Mishra PS (2015) Therapeutic potential of mGluR5 targeting in Alzheimer's disease. Front Neurosci 9:215. doi: 10.3389\/fnins.2015.00215","journal-title":"Front Neurosci"},{"issue":"5","key":"3_CR50","doi-asserted-by":"crossref","first-page":"671","DOI":"10.1016\/j.neuron.2006.01.020","volume":"49","author":"A Caccamo","year":"2006","unstructured":"Caccamo A, Oddo S, Billings LM, Green KN, Martinez-Coria H, Fisher A, LaFerla FM (2006) M1 receptors play a central role in modulating AD-like pathology in transgenic mice. Neuron 49(5):671\u2013682","journal-title":"Neuron"},{"issue":"12","key":"3_CR51","doi-asserted-by":"crossref","first-page":"4190","DOI":"10.1523\/JNEUROSCI.6393-09.2010","volume":"30","author":"AA Davis","year":"2010","unstructured":"Davis AA, Fritz JJ, Wess J, Lah JJ, Levey AI (2010) Deletion of M1 muscarinic acetylcholine receptors increases amyloid pathology in vitro and in vivo. J Neurosci 30(12):4190\u20134196","journal-title":"J Neurosci"},{"issue":"2","key":"3_CR52","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/j.neulet.2012.03.026","volume":"515","author":"S Jiang","year":"2012","unstructured":"Jiang S, Wang Y, Ma Q, Zhou A, Zhang X, Zhang YW (2012) M1 muscarinic acetylcholine receptor interacts with BACE1 and regulates its proteosomal degradation. Neurosci Lett 515(2):125\u2013130","journal-title":"Neurosci Lett"},{"issue":"5080","key":"3_CR53","doi-asserted-by":"crossref","first-page":"304","DOI":"10.1126\/science.1411529","volume":"258","author":"RM Nitsch","year":"1992","unstructured":"Nitsch RM, Slack BE, Wurtman RJ, Growdon JH (1992) Release of Alzheimer amyloid precursor derivatives stimulated by activation of muscarinic acetylcholine receptors. Science 258(5080):304\u2013307","journal-title":"Science"},{"issue":"2","key":"3_CR54","doi-asserted-by":"crossref","first-page":"250","DOI":"10.1002\/jnr.20152","volume":"77","author":"T Z\u00fcchner","year":"2004","unstructured":"Z\u00fcchner T, Perez-Polo JR, Schliebs R (2004) \u03b2-secretase BACE1 is differentially controlled through muscarinic acetylcholine receptor signaling. J Neurosci Res 77(2):250\u2013257","journal-title":"J Neurosci Res"},{"issue":"1","key":"3_CR55","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1016\/0006-8993(90)90493-U","volume":"524","author":"MG Packard","year":"1990","unstructured":"Packard MG, Regenold W, Quirion R, White NM (1990) Post-training injection of the acetylcholine M2 receptor antagonist AF-DX 116 improves memory. Brain Res 524(1):72\u201376","journal-title":"Brain Res"},{"issue":"9","key":"3_CR56","doi-asserted-by":"crossref","first-page":"688","DOI":"10.1038\/nchembio.199","volume":"5","author":"Y Han","year":"2009","unstructured":"Han Y, Moreira IS, Urizar E, Weinstein H, Javitch JA (2009) Allosteric communication between protomers of dopamine class a GPCR dimers modulates activation. Nat Chem Biol 5(9):688\u2013695","journal-title":"Nat Chem Biol"},{"issue":"1","key":"3_CR57","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1016\/j.bbagen.2013.08.027","volume":"1840","author":"IS Moreira","year":"2014","unstructured":"Moreira IS (2014) Structural features of the G-protein\/GPCR interactions. Biochim Biophys Acta, Gen Subj 1840(1):16\u201333","journal-title":"Biochim Biophys Acta, Gen Subj"},{"issue":"1\u20132","key":"3_CR58","doi-asserted-by":"crossref","first-page":"94","DOI":"10.1016\/j.ygcen.2004.12.018","volume":"142","author":"HB Schioth","year":"2005","unstructured":"Schioth HB, Fredriksson R (2005) The GRAFS classification system of G-protein coupled receptors in comparative perspective. Gen Comp Endocrinol 142(1\u20132):94\u2013101","journal-title":"Gen Comp Endocrinol"},{"issue":"28","key":"3_CR59","doi-asserted-by":"crossref","first-page":"17299","DOI":"10.1074\/jbc.273.28.17299","volume":"273","author":"TH Ji","year":"1998","unstructured":"Ji TH, Grossmann M, Ji I (1998) G protein-coupled receptors. I. Diversity of receptor-ligand interactions. J Biol Chem 273(28):17299\u201317302","journal-title":"J Biol Chem"},{"issue":"7245","key":"3_CR60","doi-asserted-by":"crossref","first-page":"356","DOI":"10.1038\/nature08144","volume":"459","author":"DM Rosenbaum","year":"2009","unstructured":"Rosenbaum DM, Rasmussen SG, Kobilka BK (2009) The structure and function of G-protein-coupled receptors. Nature 459(7245):356\u2013363","journal-title":"Nature"},{"issue":"4","key":"3_CR61","doi-asserted-by":"crossref","first-page":"335","DOI":"10.2174\/138920306778017981","volume":"7","author":"M Lang","year":"2006","unstructured":"Lang M, Beck-Sickinger AG (2006) Structure-activity relationship studies: methods and ligand design for G-protein coupled peptide receptors. Curr Protein Pept Sci 7(4):335\u2013353","journal-title":"Curr Protein Pept Sci"},{"issue":"7","key":"3_CR62","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1016\/S0165-6147(00)01678-3","volume":"22","author":"MJ Marinissen","year":"2001","unstructured":"Marinissen MJ, Gutkind JS (2001) G-protein-coupled receptors and signaling networks: emerging paradigms. Trends Pharmacol Sci 22(7):368\u2013376","journal-title":"Trends Pharmacol Sci"},{"issue":"4","key":"3_CR63","doi-asserted-by":"crossref","first-page":"756","DOI":"10.1016\/j.bbamem.2006.09.027","volume":"1768","author":"L Birnbaumer","year":"2007","unstructured":"Birnbaumer L (2007) The discovery of signal transduction by G proteins. A personal account and an overview of the initial findings and contributions that led to our present understanding. Biochim Biophys Acta Biomembr 1768(4):756\u2013771","journal-title":"Biochim Biophys Acta Biomembr"},{"issue":"4","key":"3_CR64","doi-asserted-by":"crossref","first-page":"544","DOI":"10.2174\/092986712798918824","volume":"19","author":"M Kontoyianni","year":"2012","unstructured":"Kontoyianni M, Liu Z (2012) Structure-based design in the GPCR target space. Curr Med Chem 19(4):544\u2013556","journal-title":"Curr Med Chem"},{"issue":"9","key":"3_CR65","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1016\/j.tibs.2011.06.003","volume":"36","author":"AK Shukla","year":"2011","unstructured":"Shukla AK, Xiao K, Lefkowitz RJ (2011) Emerging paradigms of \u03b2-arrestin-dependent seven transmembrane receptor signaling. Trends Biochem Sci 36(9):457\u2013469","journal-title":"Biochem Sci"},{"issue":"30","key":"3_CR66","doi-asserted-by":"crossref","first-page":"18677","DOI":"10.1074\/jbc.273.30.18677","volume":"273","author":"RJ Lefkowitz","year":"1998","unstructured":"Lefkowitz RJ (1998) G protein-coupled receptors. III New roles for receptor kinases and \u03b2-arrestins in receptor signaling and desensitization. J Biol Chem 273(30):18677\u201318680","journal-title":"J Biol Chem"},{"issue":"5","key":"3_CR67","doi-asserted-by":"crossref","first-page":"462","DOI":"10.1111\/j.1600-0854.2007.00551.x","volume":"8","author":"BL Wolfe","year":"2007","unstructured":"Wolfe BL, Trejo J (2007) Clathrin-dependent mechanisms of G protein-coupled receptor endocytosis. Traffic 8(5):462\u2013470","journal-title":"Traffic"},{"issue":"3","key":"3_CR68","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1016\/S0959-4388(00)00096-9","volume":"10","author":"P Tsao","year":"2000","unstructured":"Tsao P, von Zastrow M (2000) Downregulation of G protein-coupled receptors. Curr Opin Neurobiol 10(3):365\u2013369","journal-title":"Curr Opin Neurobiol"},{"key":"3_CR69","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1146\/annurev.ph.53.030191.002433","volume":"53","author":"S Collins","year":"1991","unstructured":"Collins S, Caron MG, Lefkowitz RJ (1991) Regulation of adrenergic receptor responsiveness through modulation of receptor gene expression. Annu Rev Physiol 53:497\u2013508","journal-title":"Annu Rev Physiol"},{"key":"3_CR70","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1146\/annurev.pharmtox.40.1.235","volume":"40","author":"L Vries De","year":"2000","unstructured":"De Vries L, Zheng B, Fischer T, Elenko E, Farquhar MG (2000) The regulator of G protein signaling family. Annu Rev Pharmacol Toxicol 40:235\u2013271","journal-title":"Annu Rev Pharmacol Toxicol"},{"key":"3_CR71","doi-asserted-by":"crossref","first-page":"795","DOI":"10.1146\/annurev.biochem.69.1.795","volume":"69","author":"EM Ross","year":"2000","unstructured":"Ross EM, Wilkie TM (2000) GTPase-activating proteins for heterotrimeric G proteins: regulators of G protein signaling (RGS) and RGS-like proteins. Annu Rev Biochem 69:795\u2013827","journal-title":"Annu Rev Biochem"},{"key":"3_CR72","doi-asserted-by":"publisher","first-page":"55","DOI":"10.5772\/36690","volume-title":"Virtual screening","author":"L Ghemtio","year":"2012","unstructured":"Ghemtio L, Zhang Y, Xhaard H (2012) CoMFA\/CoMSIA and pharmacophore modelling as a powerful tools for efficient virtual screening: application to anti-leishmanial betulin derivatives. In: Taha MO (ed) Virtual screening. In Tech, Croatia, pp 55\u201382. doi: 10.5772\/36690"},{"issue":"11\u201312","key":"3_CR73","doi-asserted-by":"crossref","first-page":"444","DOI":"10.1016\/j.drudis.2010.03.013","volume":"15","author":"SY Yang","year":"2010","unstructured":"Yang SY (2010) Pharmacophore modeling and applications in drug discovery: challenges and recent advances. Drug Discov Today 15(11\u201312):444\u2013450","journal-title":"Drug Discov Today"},{"issue":"2","key":"3_CR74","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1038\/nrm3933","volume":"16","author":"E Ghosh","year":"2015","unstructured":"Ghosh E, Kumari P, Jaiman D, Shukla AK (2015) Methodological advances: the unsung heroes of the GPCR structural revolution. Nat Rev Mol Cell Biol 16(2):69\u201381","journal-title":"Nat Rev Mol Cell Biol"},{"issue":"5480","key":"3_CR75","doi-asserted-by":"crossref","first-page":"739","DOI":"10.1126\/science.289.5480.739","volume":"289","author":"K Palczewski","year":"2000","unstructured":"Palczewski K, Kumasaka T, Hori T, Behnke CA, Motoshima H, Fox BA, Le Trong I, Teller DC, Okada T, Stenkamp RE, Yamamoto M, Miyano M (2000) Crystal structure of rhodopsin: a G protein-coupled receptor. Science 289(5480):739\u2013745","journal-title":"Science"},{"issue":"35","key":"3_CR76","doi-asserted-by":"crossref","first-page":"3994","DOI":"10.2174\/138161209789824795","volume":"15","author":"S Costanzi","year":"2009","unstructured":"Costanzi S, Siegel J, Tikhonova IG, Jacobson KA (2009) Rhodopsin and the others: a historical perspective on structural studies of G protein-coupled receptors. Curr Pharm Des 15(35):3994\u20134002","journal-title":"Curr Pharm Des"},{"issue":"14","key":"3_CR77","doi-asserted-by":"crossref","first-page":"1667","DOI":"10.2174\/092986706777442002","volume":"13","author":"A Patny","year":"2006","unstructured":"Patny A, Desai PV, Avery MA (2006) Homology modeling of G-protein-coupled receptors and implications in drug design. Curr Med Chem 13(14):1667\u20131691","journal-title":"Curr Med Chem"},{"issue":"5854","key":"3_CR78","doi-asserted-by":"crossref","first-page":"1258","DOI":"10.1126\/science.1150577","volume":"318","author":"V Cherezov","year":"2007","unstructured":"Cherezov V, Rosenbaum DM, Hanson MA, Rasmussen SG, Thian FS, Kobilka TS, Choi HJ, Kuhn P, Weis WI, Kobilka BK, Stevens RC (2007) High-resolution crystal structure of an engineered human \u03b2 2-adrenergic G protein-coupled receptor. Science 318(5854):1258\u20131265","journal-title":"Science"},{"issue":"7168","key":"3_CR79","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1038\/nature06325","volume":"450","author":"SG Rasmussen","year":"2007","unstructured":"Rasmussen SG, Choi HJ, Rosenbaum DM, Kobilka TS, Thian FS, Edwards PC, Burghammer M, Ratnala VR, Sanishvili R, Fischetti RF, Schertler GF, Weis WI, Kobilka BK (2007) Crystal structure of the human \u03b2 2 adrenergic G-protein-coupled receptor. Nature 450(7168):383\u2013387","journal-title":"Nature"},{"issue":"7203","key":"3_CR80","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1038\/nature07101","volume":"454","author":"T Warne","year":"2008","unstructured":"Warne T, Serrano-Vega MJ, Baker JG, Moukhametzianov R, Edwards PC, Henderson R, Leslie AG, Tate CG, Schertler GF (2008) Structure of a \u03b2 1-adrenergic G-protein-coupled receptor. Nature 454(7203):486\u2013491","journal-title":"Nature"},{"issue":"3","key":"3_CR81","doi-asserted-by":"crossref","first-page":"198","DOI":"10.1038\/nrd746","volume":"1","author":"A Christopoulos","year":"2002","unstructured":"Christopoulos A (2002) Allosteric binding sites on cell-surface receptors: novel targets for drug discovery. Nat Rev Drug Discov 1(3):198\u2013210","journal-title":"Nat Rev Drug Discov"},{"issue":"1","key":"3_CR82","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1038\/nrd2760","volume":"8","author":"PJ Conn","year":"2009","unstructured":"Conn PJ, Christopoulos A, Lindsley CW (2009) Allosteric modulators of GPCRs: a novel approach for the treatment of CNS disorders. Nat Rev Drug Discov 8(1):41\u201354","journal-title":"Nat Rev Drug Discov"},{"issue":"1","key":"3_CR83","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1038\/npp.2013.205","volume":"39","author":"SD Chang","year":"2014","unstructured":"Chang SD, Bruchas MR (2014) Functional selectivity at GPCRs: new opportunities in psychiatric drug discovery. Neuropsychopharmacol 39(1):248\u2013249","journal-title":"Neuropsychopharmacol"},{"key":"3_CR84","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1016\/j.coph.2016.12.001","volume":"32","author":"R Schrage","year":"2017","unstructured":"Schrage R, Kostenis E (2017) Functional selectivity and dualsteric\/bitopic GPCR targeting. Curr Opin Pharmacol 32:85\u201390","journal-title":"Curr Opin Pharmacol"},{"issue":"27","key":"3_CR85","doi-asserted-by":"crossref","first-page":"24288","DOI":"10.1074\/jbc.M110.213835","volume":"286","author":"SA Vishnivetskiy","year":"2011","unstructured":"Vishnivetskiy SA, Gimenez LE, Francis DJ, Hanson SM, Hubbeil WL, Klug CS, Gurevich VV (2011) Few residues within an extensive binding interface drive receptor interaction and determine the specificity of arrestin proteins. J Biol Chem 286(27):24288\u201324299","journal-title":"J Biol Chem"},{"issue":"7366","key":"3_CR86","doi-asserted-by":"crossref","first-page":"549","DOI":"10.1038\/nature10361","volume":"477","author":"SG Rasmussen","year":"2011","unstructured":"Rasmussen SG, DeVree BT, Zou Y, Kruse AC, Chung KY, Kobilka TS, Thian FS, Chae PS, Pardon E, Calinski D, Mathiesen JM, Shah ST, Lyons JA, Caffrey M, Gellman SH, Steyaert J, Skiniotis G, Weis WI, Sunahara RK, Kobilka BK (2011) Crystal structure of the \u03b2 2 adrenergic receptor-Gs protein complex. Nature 477(7366):549\u2013555","journal-title":"Nature"},{"issue":"46","key":"3_CR87","doi-asserted-by":"crossref","first-page":"18684","DOI":"10.1073\/pnas.1110499108","volume":"108","author":"RO Dror","year":"2011","unstructured":"Dror RO, Arlow DH, Maragakis P, Mildorf TJ, Pan AC, Xu H, Borhani DW, Shaw DE (2011) Activation mechanism of the \u03b2 2-adrenergic receptor. Proc Natl Acad Sci U S A 108(46):18684\u201318689","journal-title":"Proc Natl Acad Sci U S A"},{"issue":"1","key":"3_CR88","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1038\/nchem.1821","volume":"6","author":"KJ Kohlhoff","year":"2014","unstructured":"Kohlhoff KJ, Shukla D, Lawrenz M, Bowman GR, Konerding DE, Belov D, Altman RB, Pande VS (2014) Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways. Nat Chem 6(1):15\u201321","journal-title":"Nat Chem"},{"issue":"3\u20134","key":"3_CR89","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1002\/minf.201100138","volume":"31","author":"A Bruno","year":"2012","unstructured":"Bruno A, Costantino G (2012) Molecular dynamics simulations of G protein-coupled receptors. Mol Inform 31(3\u20134):222\u2013230","journal-title":"Mol Inform"},{"issue":"20","key":"3_CR90","doi-asserted-by":"crossref","first-page":"6237","DOI":"10.1021\/jm800562d","volume":"51","author":"P Cozzini","year":"2008","unstructured":"Cozzini P, Kellogg GE, Spyrakis F, Abraham DJ, Costantino G, Emerson A, Fanelli F, Gohlke H, Kuhn LA, Morris GM, Orozco M, Pertinhez TA, Rizzi M, Sotriffer CA (2008) Target flexibility: an emerging consideration in drug discovery and design. J Med Chem 51(20):6237\u20136255","journal-title":"J Med Chem"},{"key":"3_CR91","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1016\/j.bpc.2013.10.007","volume":"186","author":"F Feixas","year":"2014","unstructured":"Feixas F, Lindert S, Sinko W, McCammon JA (2014) Exploring the role of receptor flexibility in structure-based drug discovery. Biophys Chem 186:31\u201345","journal-title":"Biophys Chem"},{"issue":"1","key":"3_CR92","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1016\/j.bpj.2009.04.013","volume":"97","author":"S Jo","year":"2009","unstructured":"Jo S, Lim JB, Klauda JB, Im W (2009) CHARMM-GUI membrane builder for mixed bilayers and its application to yeast membranes. Biophys J 97(1):50\u201358","journal-title":"Biophys J"},{"issue":"27","key":"3_CR93","doi-asserted-by":"crossref","first-page":"1997","DOI":"10.1002\/jcc.23702","volume":"35","author":"EL Wu","year":"2014","unstructured":"Wu EL, Cheng X, Jo S, Rui H, Song KC, D\u00e1vila-Contreras EM, Qi Y, Lee J, Monje-Galvan V, Venable RM, Klauda JB, Im W (2014) CHARMM-GUI Membrane Builder toward realistic biological membrane simulations. J Comput Chem 35(27):1997\u20132004","journal-title":"J Comput Chem"},{"key":"3_CR94","doi-asserted-by":"publisher","first-page":"26536","DOI":"10.1038\/srep26536","volume":"6","author":"JV Ribeiro","year":"2016","unstructured":"Ribeiro JV, Bernardi RC, Rudack T, Stone JE, Phillips JC, Freddolino PL, Schulten K (2016) QwikMD\u2009-\u2009integrative molecular dynamics toolkit for novices and experts. Sci Rep 6:26536. doi: 10.1038\/srep26536","journal-title":"Sci Rep"},{"issue":"4","key":"3_CR95","doi-asserted-by":"crossref","first-page":"1845","DOI":"10.1021\/acs.jctc.6b00049","volume":"12","author":"S Doerr","year":"2016","unstructured":"Doerr S, Harvey MJ, No\u00e9 F, De Fabritiis G (2016) HTMD: high-throughput molecular dynamics for molecular discovery. J Chem Theory Comput 12(4):1845\u20131852","journal-title":"J Chem Theory Comput"},{"issue":"48","key":"3_CR96","doi-asserted-by":"crossref","first-page":"17495","DOI":"10.1073\/pnas.0508950102","volume":"102","author":"W Guo","year":"2005","unstructured":"Guo W, Shi L, Filizola M, Weinstein H, Javitch JA (2005) Crosstalk in G protein-coupled receptors: changes at the transmembrane homodimer interface determine activation. Proc Natl Acad Sci U S A 102(48):17495\u201317500","journal-title":"Proc Natl Acad Sci U S A"},{"issue":"11","key":"3_CR97","doi-asserted-by":"crossref","first-page":"935","DOI":"10.1038\/nrd1549","volume":"3","author":"DB Kitchen","year":"2004","unstructured":"Kitchen DB, Decornez H, Furr JR, Bajorath J (2004) Docking and scoring in virtual screening for drug discovery: methods and applications. Nat Rev Drug Discov 3(11):935\u2013949","journal-title":"Nat Rev Drug Discov"},{"key":"3_CR98","doi-asserted-by":"publisher","unstructured":"Morris GM, Huey R, Olson AJ (2008) Using AutoDock for ligand-receptor docking. Curr Protoc Bioinformatics 24:8.14:8.14.1\u20138.14.40. doi: 10.1002\/0471250953.bi0814s24","DOI":"10.1002\/0471250953.bi0814s24"},{"issue":"2","key":"3_CR99","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott O, Olson AJ (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31(2):455\u2013461","journal-title":"J Comput Chem"},{"issue":"13","key":"3_CR100","doi-asserted-by":"crossref","first-page":"1549","DOI":"10.1002\/jcc.10306","volume":"24","author":"G Wu","year":"2003","unstructured":"Wu G, Robertson DH, Brooks CL 3rd, Vieth M (2003) Detailed analysis of grid-based molecular docking: a case study of CDOCKER-A CHARMm-based MD docking algorithm. J Comput Chem 24(13):1549\u20131562","journal-title":"J Comput Chem"},{"issue":"3","key":"3_CR101","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1006\/jmbi.1996.0477","volume":"261","author":"M Rarey","year":"1996","unstructured":"Rarey M, Kramer B, Lengauer T, Klebe G (1996) A fast flexible docking method using an incremental construction algorithm. J Mol Biol 261(3):470\u2013489","journal-title":"J Mol Biol"},{"issue":"4","key":"3_CR102","doi-asserted-by":"crossref","first-page":"609","DOI":"10.1002\/prot.10465","volume":"52","author":"ML Verdonk","year":"2003","unstructured":"Verdonk ML, Cole JC, Hartshorn MJ, Murray CW, Taylor RD (2003) Improved protein-ligand docking using GOLD. Proteins 52(4):609\u2013623","journal-title":"Proteins"},{"key":"3_CR103","doi-asserted-by":"publisher","unstructured":"Repasky MP, Shelley M, Friesner RA (2007) Flexible ligand docking with GLIDE. Curr Protoc Bioinformatics 18:8.12:8.12.1\u20138.12.36. doi: 10.1002\/0471250953.bi0812s18","DOI":"10.1002\/0471250953.bi0812s18"},{"issue":"6","key":"3_CR104","doi-asserted-by":"crossref","first-page":"675","DOI":"10.1007\/s10822-012-9547-0","volume":"26","author":"MA Neves","year":"2012","unstructured":"Neves MA, Totrov M, Abagyan R (2012) Docking and scoring with ICM: the benchmarking results and strategies for improvement. J Comput Aided Mol Des 26(6):675\u2013686","journal-title":"J Comput Aided Mol Des"},{"issue":"1","key":"3_CR105","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1021\/ci600342e","volume":"47","author":"G Marcou","year":"2007","unstructured":"Marcou G, Rognan D (2007) Optimizing fragment and scaffold docking by use of molecular interaction fingerprints. J Chem Inf Model 47(1):195\u2013207","journal-title":"J Chem Inf Model"},{"issue":"11","key":"3_CR106","doi-asserted-by":"crossref","first-page":"1217","DOI":"10.1007\/s10822-012-9611-9","volume":"26","author":"O Kalid","year":"2012","unstructured":"Kalid O, Toledo Warshaviak D, Shechter S, Sherman W, Shacham S (2012) Consensus induced fit docking (cIFD): methodology, validation, and application to the discovery of novel CRM1 inhibitors. J Comput Aided Mol Des 26(11):1217\u20131228","journal-title":"J Comput Aided Mol Des"},{"issue":"6","key":"3_CR107","doi-asserted-by":"crossref","first-page":"2159","DOI":"10.1021\/ci6004299","volume":"47","author":"SN Rao","year":"2007","unstructured":"Rao SN, Head MS, Kulkarni A, LaLonde JM (2007) Validation studies of the site-directed docking program LibDock. J Chem Inf Model 47(6):2159\u20132171","journal-title":"J Chem Inf Model"},{"issue":"9","key":"3_CR108","doi-asserted-by":"publisher","first-page":"e107837","DOI":"10.1371\/journal.pone.0107837","volume":"9","author":"Q Bai","year":"2014","unstructured":"Bai Q, Shao Y, Pan D, Zhang Y, Liu H, Yao X (2014) Search for \u03b2 2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulations. PLoS One 9(9):e107837. doi: 10.1371\/journal.pone.0107837 . eCollection 2014","journal-title":"PLoS One"},{"issue":"1","key":"3_CR109","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1021\/ci800298z","volume":"49","author":"O Korb","year":"2009","unstructured":"Korb O, Stutzle T, Exner TE (2009) Empirical scoring functions for advanced protein-ligand docking with PLANTS. J Chem Inf Model 49(1):84\u201396","journal-title":"J Chem Inf Model"},{"issue":"4","key":"3_CR110","doi-asserted-by":"crossref","first-page":"705","DOI":"10.1002\/prot.10617","volume":"54","author":"H Guti\u00e9rrez-de-Ter\u00e1n","year":"2004","unstructured":"Guti\u00e9rrez-de-Ter\u00e1n H, Centeno NB, Pastor M, Sanz F (2004) Novel approaches for modeling of the A1 adenosine receptor and its agonist binding site. Proteins: Struct Funct Bioinf 54(4):705\u2013715","journal-title":"Proteins: Struct Funct Bioinf"},{"issue":"11","key":"3_CR111","doi-asserted-by":"publisher","first-page":"e49910","DOI":"10.1371\/journal.pone.0049910","volume":"7","author":"P Kolb","year":"2012","unstructured":"Kolb P, Phan K, Gao ZG, Marko AC, Sali A, Jacobson KA (2012) Limits of ligand selectivity from docking to models: in Silico screening for A1 adenosine receptor antagonists. PLoS One 7(11):e49910. doi: 10.1371\/journal.pone.0049910","journal-title":"PLoS One"},{"issue":"10","key":"3_CR112","doi-asserted-by":"crossref","first-page":"2833","DOI":"10.3866\/PKU.WHXB20100916","volume":"26","author":"YR Ke","year":"2010","unstructured":"Ke YR, Jin HW, Liu ZM, Zhang LR (2010) Homology modeling and structure validation of the adenosine A1 receptor. Acta Phys -Chim Sin 26(10):2833\u20132839","journal-title":"Acta Phys -Chim Sin"},{"issue":"5","key":"3_CR113","doi-asserted-by":"crossref","first-page":"1904","DOI":"10.1021\/jm201455y","volume":"55","author":"CJ Langmead","year":"2012","unstructured":"Langmead CJ, Andrews SP, Congreve M, Errey JC, Hurrell E, Marshall FH, Mason JS, Richardson CM, Robertson N, Zhukov A, Weir M (2012) Identification of novel adenosine A2A receptor antagonists by virtual screening. J Med Chem 55(5):1904\u20131909","journal-title":"J Med Chem"},{"issue":"4","key":"3_CR114","doi-asserted-by":"crossref","first-page":"1799","DOI":"10.1021\/jm901647p","volume":"53","author":"V Katritch","year":"2010","unstructured":"Katritch V, Jaakola VP, Lane J, Lin J, Ijzerman AP, Yeager M, Kufareva I, Stevens RC, Abagyan R (2010) Structure-based discovery of novel chemotypes for adenosine A2A receptor antagonists. J Med Chem 53(4):1799\u20131809","journal-title":"J Med Chem"},{"issue":"10","key":"3_CR115","doi-asserted-by":"crossref","first-page":"3284","DOI":"10.1021\/jm801533x","volume":"52","author":"AA Ivanov","year":"2009","unstructured":"Ivanov AA, Barak D, Jacobson KA (2009) Evaluation of homology modeling of G-protein-coupled receptors in light of the A2A adenosine receptor crystallographic structure. J Med Chem 52(10):3284\u20133292","journal-title":"J Med Chem"},{"issue":"3","key":"3_CR116","doi-asserted-by":"crossref","first-page":"550","DOI":"10.1021\/ci500639g","volume":"55","author":"D Rodr\u00edguez","year":"2015","unstructured":"Rodr\u00edguez D, Gao ZG, Moss SM, Jacobson KA, Carlsson J (2015) Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor. J Chem Inf Model 55(3):550\u2013563","journal-title":"J Chem Inf Model"},{"issue":"9","key":"3_CR117","doi-asserted-by":"crossref","first-page":"3748","DOI":"10.1021\/jm100240h","volume":"53","author":"J Carlsson","year":"2010","unstructured":"Carlsson J, Yoo L, Gao ZG, Irwin JJ, Shoichet BK, Jacobson KA (2010) Structure-based discovery of A2A adenosine receptor ligands. J Med Chem 53(9):3748\u20133755","journal-title":"J Med Chem"},{"issue":"8","key":"3_CR118","doi-asserted-by":"crossref","first-page":"1030","DOI":"10.1016\/j.jmgm.2011.04.011","volume":"29","author":"L Ostopovici-Halip","year":"2011","unstructured":"Ostopovici-Halip L, Curp\u0103n R, Mracec M, Bologa CG (2011) Structural determinants of the \u03b1 2 adrenoceptor subtype selectivity. J Mol Graph Model 29(8):1030\u20131038","journal-title":"J Mol Graph Model"},{"key":"3_CR119","first-page":"136","volume":"6","author":"A Jayaraman","year":"2013","unstructured":"Jayaraman A, Jamil K, Kakarala KK (2013) Homology modelling and docking studies of human \u03b1 2-adrenergic receptor subtypes. J Comput Sci Syst Biol 6:136\u2013149","journal-title":"J Comput Sci Syst Biol"},{"key":"3_CR120","doi-asserted-by":"publisher","first-page":"28288","DOI":"10.1038\/srep28288","volume":"6","author":"AJ Kooistra","year":"2016","unstructured":"Kooistra AJ, Vischer HF, McNaught-Flores D, Leurs R, de Esch IJP, de Graaf C (2016) Function-specific virtual screening for GPCR ligands using a combined scoring method. Sci Rep 6:28288. doi: 10.1038\/srep28288","journal-title":"Sci Rep"},{"issue":"16","key":"3_CR121","doi-asserted-by":"crossref","first-page":"6843","DOI":"10.1073\/pnas.0812657106","volume":"106","author":"P Kolb","year":"2009","unstructured":"Kolb P, Rosenbaum DM, Irwin JJ, Fung JJ, Kobilka BK, Shoichet BK (2009) Structure-based discovery of \u03b2 2-adrenergic receptor ligands. Proc Natl Acad Sci U S A 106(16):6843\u20136848","journal-title":"Proc Natl Acad Sci U S A"},{"issue":"3","key":"3_CR122","doi-asserted-by":"publisher","first-page":"e32864","DOI":"10.1371\/journal.pone.0032864","volume":"7","author":"G Kothandan","year":"2012","unstructured":"Kothandan G, Gadhe CG, Cho SJ (2012) Structural insights from binding poses of CCR2 and CCR5 with clinically important antagonists: a combined in silico study. PLoS One 7(3):e32864. doi: 10.1371\/journal.pone.0032864","journal-title":"PLoS One"},{"issue":"7","key":"3_CR123","doi-asserted-by":"crossref","first-page":"694","DOI":"10.1080\/07391102.2012.707460","volume":"31","author":"R Singh","year":"2013","unstructured":"Singh R, Sobhia ME (2013) Structure prediction and molecular dynamics simulations of a G-protein coupled receptor: human CCR2 receptor. J Biomol Struct Dyn 31(7):694\u2013715","journal-title":"J Biomol Struct Dyn"},{"issue":"22","key":"3_CR124","doi-asserted-by":"crossref","first-page":"7273","DOI":"10.1021\/jm800743q","volume":"51","author":"R Fabio Di","year":"2008","unstructured":"Di Fabio R, Arban R, Bernasconi G, Braggio S, Blaney FE, Capelli AM, Castiglioni E, Donati D, Fazzolari E, Ratti E, Feriani A, Contini S, Gentile G, Ghirlanda D, Sabbatini FM, Andreotti D, Spada S, Marchioro C, Worby A, St-Denis Y (2008) Dihydropyrrole[2,3-d]pyridine derivatives as novel corticotropin-releasing factor-1 antagonists: mapping of the receptor binding pocket by in silico docking studies. J Med Chem 51(22):7273\u20137286","journal-title":"J Med Chem"},{"issue":"3","key":"3_CR125","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1007\/s00894-008-0396-7","volume":"15","author":"V Micovic","year":"2009","unstructured":"Micovic V, Ivanovic MD, Dosen-Micovic L (2009) Docking studies suggest ligand-specific \u03b4-opioid receptor conformations. J Mol Model 15(3):267\u2013280","journal-title":"J Mol Model"},{"issue":"2","key":"3_CR126","first-page":"107","volume":"66","author":"DL Bautista","year":"2005","unstructured":"Bautista DL, Asher W, Carpenter L (2005) Development of the human \u03bc-, \u03ba-, and \u03b4-opioid receptors and docking with morphine. J Ky Acad Sci 66(2):107\u2013117","journal-title":"J Ky Acad Sci"},{"issue":"12","key":"3_CR127","doi-asserted-by":"crossref","first-page":"3308","DOI":"10.1021\/ci3004094","volume":"52","author":"F Sirci","year":"2012","unstructured":"Sirci F, Istyastono EP, Vischer HF, Kooistra AJ, Nijmeijer S, Kuijer M, Wijtmans M, Mannhold R, Leurs R, de Esch IJP, de Graaf C (2012) Virtual fragment screening: discovery of histamine H3 receptor ligands using ligand-based and protein-based molecular fingerprints. J Chem Inf Model 52(12):3308\u20133324","journal-title":"J Chem Inf Model"},{"issue":"8","key":"3_CR128","doi-asserted-by":"crossref","first-page":"437","DOI":"10.1007\/s10822-007-9127-x","volume":"21","author":"B Schlegel","year":"2007","unstructured":"Schlegel B, Laggner C, Meier R, Langer T, Schnell D, Seifert R, Stark H, H\u00f6ltje HD, Sippl W (2007) Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening. J Comput Aided Mol Des 21(8):437\u2013453","journal-title":"Comput Aided Mol Des"},{"issue":"10","key":"3_CR129","doi-asserted-by":"crossref","first-page":"610","DOI":"10.1002\/ardp.200800042","volume":"341","author":"N Levoin","year":"2008","unstructured":"Levoin N, Calmels T, Poupardin-Olivier O, Labeeuw O, Danvy D, Robert P, Berrebi-Bertrand I, Ganellin CR, Schunack W, Stark H, Capet M (2008) Refined docking as a valuable tool for lead optimization: application to histamine H3 receptor antagonists. Arch Pharm (Weinheim) 341(10):610\u2013623","journal-title":"Arch Pharm (Weinheim)"},{"issue":"20","key":"3_CR130","doi-asserted-by":"crossref","first-page":"3998","DOI":"10.1021\/jm9601718","volume":"39","author":"G Costantino","year":"1996","unstructured":"Costantino G, Pellicciari R (1996) Homology modeling of metabotropic glutamate receptors. (mGluRs) structural motifs affecting binding modes and pharmacological profile of mGluR1 agonists and competitive antagonists. J Med Chem 39(20):3998\u20134006","journal-title":"J Med Chem"},{"key":"3_CR131","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1016\/j.jmgm.2014.02.002","volume":"49","author":"SP Chin","year":"2014","unstructured":"Chin SP, Buckle MJ, Chalmers DK, Yuriev E, Doughty SW (2014) Toward activated homology models of the human M1 muscarinic acetylcholine receptor. J Mol Graph Model 49:91\u201398","journal-title":"J Mol Graph Model"},{"issue":"7","key":"3_CR132","doi-asserted-by":"crossref","first-page":"8933","DOI":"10.3390\/molecules19078933","volume":"19","author":"M Swaminathan","year":"2014","unstructured":"Swaminathan M, Chee CF, Chin SP, Buckle MJ, Rahman NA, Doughty SW, Chung LY (2014) Flavonoids with M1 muscarinic acetylcholine receptor binding activity. Molecules 19(7):8933\u20138948","journal-title":"Molecules"},{"issue":"4","key":"3_CR133","doi-asserted-by":"crossref","first-page":"528","DOI":"10.1124\/mol.113.087551","volume":"84","author":"AC Kruse","year":"2013","unstructured":"Kruse AC, Weiss DR, Rossi M, Hu J, Hu K, Eitel K, Gmeiner P, Wess J, Kobilka BK, Shoichet BK (2013) Muscarinic receptors as model targets and antitargets for structure-based ligand discovery. Mol Pharmacol 84(4):528\u2013540","journal-title":"Mol Pharmacol"},{"issue":"5","key":"3_CR134","doi-asserted-by":"crossref","first-page":"952","DOI":"10.1080\/07391102.2015.1062802","volume":"34","author":"A Gandhimathi","year":"2016","unstructured":"Gandhimathi A, Sowdhamini R (2016) Molecular modelling of human 5-hydroxytryptamine receptor (5-HT2A) and virtual screening studies towards the identification of agonist and antagonist molecules. J Biomol Struct Dyn 34(5):952\u2013970","journal-title":"J Biomol Struct Dyn"},{"issue":"12","key":"3_CR135","doi-asserted-by":"crossref","first-page":"1877","DOI":"10.1039\/b906391a","volume":"5","author":"K Kanagarajadurai","year":"2009","unstructured":"Kanagarajadurai K, Malini M, Bhattacharya A, Panicker MM, Sowdhamini R (2009) Molecular modeling and docking studies of human 5-hydroxytryptamine 2A (5-HT2A) receptor for the identification of hotspots for ligand binding. Mol BioSyst 5(12):1877\u20131888","journal-title":"Mol BioSyst"},{"issue":"1","key":"3_CR136","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1021\/jm011014y","volume":"45","author":"J Brea","year":"2002","unstructured":"Brea J, Rodrigo J, Carrieri A, Sanz F, Cadavid MI, Enguix MJ, Villaz\u00f3n M, Mengod G, Caro Y, Masaguer CF, Ravi\u00f1a E, Centeno NB, Carotti A, Loza MI (2002) New serotonin 5-HT2A, 5-HT2B, and 5-HT2C receptor antagonists: synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo and heterocycloalkanones. J Med Chem 45(1):54\u201371","journal-title":"J Med Chem"},{"issue":"6","key":"3_CR137","doi-asserted-by":"crossref","first-page":"2008","DOI":"10.5012\/bkcs.2011.32.6.2008","volume":"32","author":"A Ahmed","year":"2011","unstructured":"Ahmed A, Nagarajan S, Doddareddy MR, Cho YS, Pae AN (2011) Binding mode prediction of 5-hydroxytryptamine 2C receptor ligands by homology modeling and molecular docking analysis. Bull Kor Chem Soc 32(6):2008\u20132014","journal-title":"Bull Kor Chem Soc"},{"issue":"8","key":"3_CR138","doi-asserted-by":"crossref","first-page":"1666","DOI":"10.1897\/01-171","volume":"22","author":"R Perkins","year":"2003","unstructured":"Perkins R, Fang H, Tong W, Welsh WJ (2003) Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology. Environ Toxicol Chem 22(8):1666\u20131679","journal-title":"Environ Toxicol Chem"},{"issue":"3","key":"3_CR139","doi-asserted-by":"crossref","first-page":"213","DOI":"10.2174\/138620706776055539","volume":"9","author":"AZ Dudek","year":"2006","unstructured":"Dudek AZ, Arodz T, Galvez J (2006) Computational methods in developing quantitative structure-activity relationships (QSAR): a review. Comb Chem High Throughput Screen 9(3):213\u2013228","journal-title":"Comb Chem High Throughput Screen"},{"key":"3_CR140","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1007\/978-3-319-17281-1_2","volume-title":"A primer on QSAR\/QSPR modeling","author":"K Roy","year":"2015","unstructured":"Roy K, Kar S, Das RN (2015) Statistical methods in QSAR\/QSPR. In: A primer on QSAR\/QSPR modeling. SpringerBriefs in Molecular Science, Cham, pp 37\u201359"},{"issue":"1","key":"3_CR141","first-page":"23","volume":"14","author":"EC Alexopoulos","year":"2010","unstructured":"Alexopoulos EC (2010) Introduction to multivariate regression analysis. Hippokratia 14(1):23\u201328","journal-title":"Hippokratia"},{"key":"3_CR142","first-page":"792","volume-title":"Encyclopedia of social sciences research methods","author":"H Abdi","year":"2003","unstructured":"Abdi H (2003) Partial least square regression (PLS regression). In: Lewis-Beck M et al (eds) Encyclopedia of social sciences research methods. Sage, Thousand Oaks, pp 792\u2013795"},{"issue":"2","key":"3_CR143","doi-asserted-by":"crossref","first-page":"117","DOI":"10.2174\/1567205011310020001","volume":"10","author":"A Speck-Planche","year":"2013","unstructured":"Speck-Planche A, Kleandrova VV, Luan F, Cordeiro MN (2013) Multi-target inhibitors for proteins associated with Alzheimer: in silico discovery using fragment-based descriptors. Curr Alzheimer Res 10(2):117\u2013124","journal-title":"Curr Alzheimer Res"},{"issue":"16","key":"3_CR144","doi-asserted-by":"crossref","first-page":"1734","DOI":"10.2174\/1568026611209061734","volume":"12","author":"A Speck-Planche","year":"2012","unstructured":"Speck-Planche A, Kleandrova VV (2012) QSAR and molecular docking techniques for the discovery of potent monoamine oxidase B inhibitors: computer-aided generation of new rasagiline bioisosteres. Curr Top Med Chem 12(16):1734\u20131747","journal-title":"Curr Top Med Chem"},{"issue":"1","key":"3_CR145","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1023\/A:1012450327387","volume":"46","author":"O Chapelle","year":"2002","unstructured":"Chapelle O, Vapnik V, Bousquet O, Mukherjee S (2002) Choosing multiple parameters for support vector machines. Mach Learn 46(1):131\u2013159","journal-title":"Mach Learn"},{"issue":"18","key":"3_CR146","doi-asserted-by":"crossref","first-page":"5959","DOI":"10.1021\/ja00226a005","volume":"110","author":"RD Cramer","year":"1988","unstructured":"Cramer RD, Patterson DE, Bunce JD (1988) Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 110(18):5959\u20135967","journal-title":"J Am Chem Soc"},{"key":"3_CR147","doi-asserted-by":"publisher","first-page":"1555","DOI":"10.1002\/9783527618279.ch44d","volume-title":"Handbook of Chemoinformatics: from data to knowledge in 4 volumes","author":"H Kubinyi","year":"2008","unstructured":"Kubinyi H (2008) Comparative molecular field analysis (CoMFA). In: Gasteiger J (ed) Handbook of Chemoinformatics: from data to knowledge in 4 volumes. Wiley-VCH Verlag GmbH, Weinheim, pp 1555\u20131574. doi: 10.1002\/9783527618279.ch44d"},{"issue":"24","key":"3_CR148","doi-asserted-by":"crossref","first-page":"4130","DOI":"10.1021\/jm00050a010","volume":"37","author":"G Klebe","year":"1994","unstructured":"Klebe G, Abraham U, Mietzner T (1994) Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J Med Chem 37(24):4130\u20134146","journal-title":"J Med Chem"},{"issue":"4","key":"3_CR149","doi-asserted-by":"crossref","first-page":"573","DOI":"10.1021\/jm9810607","volume":"42","author":"DD Robinson","year":"1999","unstructured":"Robinson DD, Winn PJ, Lyne PD, Richards WG (1999) Self-organizing molecular field analysis: a tool for structure-activity studies. J Med Chem 42(4):573\u2013583","journal-title":"J Med Chem"},{"issue":"18","key":"3_CR150","doi-asserted-by":"crossref","first-page":"3945","DOI":"10.1016\/S0968-0896(03)00410-3","volume":"11","author":"M Li","year":"2003","unstructured":"Li M, Du L, Wu B, Xia L (2003) Self-organizing molecular field analysis on \u03b1 1A-adrenoreceptor dihydropyridine antagonists. Bioorg Med Chem 11(18):3945\u20133951","journal-title":"Bioorg Med Chem"},{"key":"3_CR151","doi-asserted-by":"crossref","first-page":"7738","DOI":"10.1016\/j.bmc.2007.08.060","volume":"15","author":"TL Moda","year":"2007","unstructured":"Moda TL, Montanari CA, Andricopulo AD (2007) Hologram QSAR model for the prediction of human oral bioavailability. Bioorg Med Chem 15:7738\u20137745","journal-title":"Bioorg Med Chem"},{"issue":"14","key":"3_CR152","doi-asserted-by":"crossref","first-page":"3815","DOI":"10.1016\/j.bmc.2004.05.005","volume":"12","author":"MR Doddareddy","year":"2004","unstructured":"Doddareddy MR, Lee YJ, Cho YS, Choi KI, KohHY PAN (2004) Hologram quantitative structure activity relationship studies on 5-HT6 antagonists. Bioorg Med Chem 12(14):3815\u20133824","journal-title":"Bioorg Med Chem"},{"issue":"8","key":"3_CR153","doi-asserted-by":"crossref","first-page":"8799","DOI":"10.3390\/molecules18088799","volume":"18","author":"R Palangsuntikul","year":"2013","unstructured":"Palangsuntikul R, Berner H, Berger ML, Wolschann P (2013) Holographic quantitative structure-activity relationships of tryptamine derivatives at NMDA, 5HT1A and 5HT2A receptors. Molecules 18(8):8799\u20138811","journal-title":"Molecules"},{"issue":"7","key":"3_CR154","doi-asserted-by":"crossref","first-page":"1316","DOI":"10.1007\/s00044-016-1575-1","volume":"25","author":"C Mu\u00f1oz-Guti\u00e9rrez","year":"2016","unstructured":"Mu\u00f1oz-Guti\u00e9rrez C, Caballero J, Morales-Bayuelo A (2016) HQSAR and molecular docking studies of furanyl derivatives as adenosine A2A receptor antagonists. Med Chem Res 25(7):1316\u20131328","journal-title":"Med Chem Res"},{"issue":"1","key":"3_CR155","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1023\/A:1011150120831","volume":"15","author":"I Doytchinova","year":"2001","unstructured":"Doytchinova I (2001) CoMFA-based comparison of two models of binding site on adenosine A1 receptor. J Comput Aided Mol Des 15(1):29\u201339","journal-title":"J Comput Aided Mol Des"},{"issue":"2","key":"3_CR156","doi-asserted-by":"crossref","first-page":"114","DOI":"10.1590\/bjpt-rbf.2014.0144","volume":"20","author":"E Lima","year":"2016","unstructured":"Lima E, Teixeira-Salmela LF, Simoes L, Guerra AC, Lemos A (2016) Assessment of the measurement properties of the post stroke motor function instruments available in Brazil: a systematic review. Braz J Phys Ther 20(2):114\u2013125","journal-title":"Braz J Phys Ther"},{"issue":"6","key":"3_CR157","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1080\/1062936X.2015.1049666","volume":"26","author":"E Pourbasheer","year":"2015","unstructured":"Pourbasheer E, Shokouhi Tabar S, Masand V, Aalizadeh R, Ganjali M (2015) 3D-QSAR and docking studies on adenosine A2A receptor antagonists by the CoMFA method. SAR QSAR Environ Res 26(6):461\u2013477","journal-title":"SAR QSAR Environ Res"},{"issue":"4","key":"3_CR158","doi-asserted-by":"crossref","first-page":"531","DOI":"10.1021\/jm0003642","volume":"44","author":"JM Rieger","year":"2001","unstructured":"Rieger JM, Brown ML, Sullivan GW, Linden J, Macdonald TL (2001) Design, synthesis, and evaluation of novel A2A adenosine receptor agonists. J Med Chem 44(4):531\u2013539","journal-title":"J Med Chem"},{"issue":"2","key":"3_CR159","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1002\/(SICI)1098-2299(199902)46:2<126::AID-DDR5>3.0.CO;2-7","volume":"46","author":"PG Baraldi","year":"1999","unstructured":"Baraldi PG, Borea PA, Bergonzoni M, Cacciari B, Ongini E, Recanatini M, Spalluto G (1999) Comparative molecular field analysis (CoMFA) of a series of selective adenosine receptor A2A antagonists. Drug. Dev Res 46(2):126\u2013133","journal-title":"Dev Res"},{"issue":"2","key":"3_CR160","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1002\/1521-3838(200107)20:2<124::AID-QSAR124>3.0.CO;2-V","volume":"20","author":"I Doytchinova","year":"2001","unstructured":"Doytchinova I, Valkova I, Natcheva R (2001) CoMFA study on adenosine A2A receptor agonists. Quant Struct-Act Relat 20(2):124\u2013129","journal-title":"Quant Struct-Act Relat"},{"issue":"4","key":"3_CR161","doi-asserted-by":"crossref","first-page":"707","DOI":"10.1002\/jcc.21346","volume":"31","author":"S Vilar","year":"2010","unstructured":"Vilar S, Karpiak J, Costanzi S (2010) Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: development and application to the \u03b2 2-adrenergic receptor. J Comput Chem 31(4):707\u2013720","journal-title":"J Comput Chem"},{"issue":"9","key":"3_CR162","doi-asserted-by":"crossref","first-page":"1121","DOI":"10.1007\/s00044-009-9257-x","volume":"19","author":"P Senthil Kumar","year":"2010","unstructured":"Senthil Kumar P, Bharatam PV (2010) Comparative 3D QSAR study on \u03b2 1-, \u03b2 2-, and \u03b2 3-adrenoceptor agonists. Med Chem Res 19(9):1121\u20131140","journal-title":"Med Chem Res"},{"issue":"12","key":"3_CR163","doi-asserted-by":"crossref","first-page":"2903","DOI":"10.1021\/jm070030d","volume":"50","author":"K Jozwiak","year":"2007","unstructured":"Jozwiak K, Khalid C, Tanga MJ, Berzetei-Gurske I, Jimenez L, Kozocas JA, Woo A, Zhu W, Xiao RP, Abernethy DR, Wainer IW (2007) Comparative molecular field analysis of the binding of the stereoisomers of fenoterol and fenoterol derivatives to the \u03b2 2 adrenergic receptor. J Med Chem 50(12):2903\u20132915","journal-title":"J Med Chem"},{"issue":"2","key":"3_CR164","doi-asserted-by":"crossref","first-page":"728","DOI":"10.1016\/j.bmc.2009.11.062","volume":"18","author":"K Jozwiak","year":"2010","unstructured":"Jozwiak K, Woo AY, Tanga MJ, Toll L, Jimenez L, Kozocas JA, Plazinska A, Xiao RP, Wainer IW (2010) Comparative molecular field analysis of fenoterol derivatives: a platform towards highly selective and effective \u03b2 2-adrenergic receptor agonists. Bioorg Med Chem 18(2):728\u2013736","journal-title":"Bioorg Med Chem"},{"issue":"1","key":"3_CR165","doi-asserted-by":"crossref","first-page":"234","DOI":"10.1016\/j.bmc.2013.11.030","volume":"22","author":"A Plazinska","year":"2014","unstructured":"Plazinska A, Pajak K, Rutkowska E, Jimenez L, Kozocas J, Koolpe G, Tanga M, TollL WIW, Jozwiak K (2014) Comparative molecular field analysis of fenoterol derivatives interacting with an agonist-stabilized form of the \u03b2 2-adrenergic receptor. Bioorg Med Chem 22(1):234\u2013246","journal-title":"Bioorg Med Chem"},{"issue":"3","key":"3_CR166","doi-asserted-by":"crossref","first-page":"287","DOI":"10.2478\/v10007-012-0029-7","volume":"62","author":"SK Gunda","year":"2012","unstructured":"Gunda SK, Anugolu RK, Tata SR, Mahmood S (2012) Structural investigations of CXCR2 receptor antagonists by CoMFA, CoMSIA and flexible docking studies. Acta Pharma 62(3):287\u2013304","journal-title":"Acta Pharma"},{"issue":"1","key":"3_CR167","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/j.jmgm.2005.05.001","volume":"24","author":"Y Peng","year":"2005","unstructured":"Peng Y, Keenan SM, Zhang Q, Welsh WJ (2005) 3D-QSAR comparative molecular field analysis on \u03b4 opioid receptor agonist SNC80 and its analogs. J Mol Graph Model 24(1):25\u201333","journal-title":"J Mol Graph Model"},{"issue":"3","key":"3_CR168","doi-asserted-by":"crossref","first-page":"547","DOI":"10.3797\/scipharm.1204-19","volume":"80","author":"JB Ghasemi","year":"2012","unstructured":"Ghasemi JB, Tavakoli H (2012) Improvement of the prediction power of the CoMFA and CoMSIA models on histamine H3 antagonists by different variable selection methods. Sci Pharm 80(3):547\u2013566","journal-title":"Sci Pharm"},{"issue":"2","key":"3_CR169","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1016\/j.aca.2008.06.048","volume":"624","author":"HF Chen","year":"2008","unstructured":"Chen HF (2008) Computational study of histamine H3-receptor antagonist with support vector machines and three dimension quantitative structure activity relationship methods. Anal Chim Acta 624(2):203\u2013209","journal-title":"Anal Chim Acta"},{"issue":"2\u20133","key":"3_CR170","doi-asserted-by":"crossref","first-page":"65","DOI":"10.3109\/10559610290249539","volume":"18","author":"S Rivara","year":"2003","unstructured":"Rivara S, Mor M, Bordi F, Silva C, Zuliani V, Vacondio F, Morini G, Plazzi P, Carrupt PA, Testa B (2003) Synthesis and three-dimensional quantitative structure-activity relationship analysis of H3 receptor antagonists containing a neutral heterocyclic polar group. Drug Des Discov 18(2\u20133):65\u201379","journal-title":"Drug Des Discov"},{"issue":"5","key":"3_CR171","doi-asserted-by":"crossref","first-page":"1025","DOI":"10.1016\/j.ejmech.2007.06.024","volume":"43","author":"YN Sekhar","year":"2008","unstructured":"Sekhar YN, Ravikumar M, Nayana MRS, Mallena SC, Kumar MK (2008) 3D-QSAR studies of triazafluorenone inhibitors of metabotropic glutamate receptor subtype 1. Eur J Med Chem 43(5):1025\u20131034","journal-title":"Eur J Med Chem"},{"issue":"6","key":"3_CR172","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1111\/j.1747-0285.2007.00596.x","volume":"70","author":"YN Sekhar","year":"2007","unstructured":"Sekhar YN, Nayana MRS, Ravikumar M, Mahmood S (2007) Comparative molecular field analysis of quinoline derivatives as selective and noncompetitive mGluR1 antagonists. Chem Biol Drug Des 70(6):511\u2013519","journal-title":"Chem Biol Drug Des"},{"key":"3_CR173","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1016\/j.jmgm.2014.07.006","volume":"53","author":"G Tresadern","year":"2014","unstructured":"Tresadern G, Cid JM, Trabanco AA (2014) QSAR design of triazolopyridine mGlu2 receptor positive allosteric modulators. J Mol Graph Model 53:82\u201391","journal-title":"J Mol Graph Model"},{"issue":"11","key":"3_CR174","doi-asserted-by":"crossref","first-page":"3332","DOI":"10.1021\/jm051252j","volume":"49","author":"T Paulis de","year":"2006","unstructured":"de Paulis T, Hemstapat K, Chen Y, Zhang Y, Saleh S, Alagille D, Baldwin RM, Tamagnan GD, Conn PJ (2006) Substituent effects of N-(1,3-Diphenyl-1H-pyrazol-5-yl)benzamides on positive allosteric modulation of the metabotropic glutamate-5 receptor in rat cortical astrocytes. J Med Chem 49(11):3332\u20133344","journal-title":"J Med Chem"},{"issue":"19","key":"3_CR175","doi-asserted-by":"crossref","first-page":"5922","DOI":"10.1016\/j.bmcl.2010.07.061","volume":"20","author":"JEW Lowe","year":"2010","unstructured":"Lowe JEW, Ferrebee A, Rodriguez AL, Conn PJ, Meiler J (2010) 3D-QSAR CoMFA study of benzoxazepine derivatives as mGluR5 positive allosteric modulators. Bioorg Med Chem Lett 20(19):5922\u20135924","journal-title":"Bioorg Med Chem Lett"},{"issue":"4","key":"3_CR176","doi-asserted-by":"crossref","first-page":"1140","DOI":"10.1016\/j.bmcl.2016.01.051","volume":"26","author":"C Selvam","year":"2016","unstructured":"Selvam C, Thilagavathi R, Narasimhan B, Kumar P, Jordan BC, Ranganna K (2016) Computer-aided design of negative allosteric modulators of metabotropic glutamate receptor 5 (mGluR5): comparative molecular field analysis of aryl ether derivatives. Bioorg Med Chem Lett 26(4):1140\u20131144","journal-title":"Bioorg Med Chem Lett"},{"issue":"14","key":"3_CR177","doi-asserted-by":"crossref","first-page":"3561","DOI":"10.1021\/jm0311341","volume":"47","author":"DP Zlotos","year":"2004","unstructured":"Zlotos DP, Buller S, Stiefl N, Baumann K, Mohr K (2004) Probing the pharmacophore for allosteric ligands of muscarinic M2 receptors: SAR and QSAR studies in a series of bisquaternary salts of caracurine V and related ring systems. J Med Chem 47(14):3561\u20133571","journal-title":"J Med Chem"},{"issue":"8","key":"3_CR178","doi-asserted-by":"crossref","first-page":"2260","DOI":"10.1016\/j.bmcl.2007.01.058","volume":"17","author":"YY Niu","year":"2007","unstructured":"Niu YY, Yang LM, Deng KM, Yao JH, Zhu L, Chen CY, Zhang M, Zhou JE, Shen TX, Chen HZ (2007) Quantitative structure\u2013selectivity relationship for M2 selectivity between M1 and M2 of piperidinyl piperidine derivatives as muscarinic antagonists. Bioorg Med Chem Lett 17(8):2260\u20132266","journal-title":"Bioorg Med Chem Lett"},{"issue":"1","key":"3_CR179","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1007\/s10822-010-9400-2","volume":"25","author":"ME Silva","year":"2011","unstructured":"Silva ME, Heim R, Strasser A, Elz S, Dove S (2011) Theoretical studies on the interaction of partial agonists with the 5-HT2A receptor. J Comput Aided Mol Des 25(1):51\u201366","journal-title":"J Comput Aided Mol Des"},{"issue":"18","key":"3_CR180","doi-asserted-by":"crossref","first-page":"6195","DOI":"10.1016\/j.bmc.2015.07.050","volume":"23","author":"D Moeller","year":"2015","unstructured":"Moeller D, Salama I, Kling RC, H\u00fcbner H, Gmeiner P (2015) 1,4-Disubstituted aromatic piperazines with high 5-HT2A\/D2 selectivity: quantitative structure-selectivity investigations, docking, synthesis and biological evaluation. Bioorg Med Chem 23(18):6195\u20136209","journal-title":"Bioorg Med Chem"},{"issue":"15","key":"3_CR181","doi-asserted-by":"crossref","first-page":"2774","DOI":"10.1021\/jm981094e","volume":"42","author":"E Ravi\u00f1a","year":"1999","unstructured":"Ravi\u00f1a E, Negreira J, Cid J, Masaguer CF, Rosa E, Rivas ME, Fontenla JA, Loza MI, Trist\u00e1n H, Cadavid MI, Sanz F, Lozoya E, Carotti A, Carrieri A (1999) Conformationally constrained butyrophenones with mixed dopaminergic (D2) and serotoninergic (5-HT2A, 5-HT2C) affinities: synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo- and -thienocycloalkanones as putative atypical antipsychotics. J Med Chem 42(15):2774\u20132797","journal-title":"J Med Chem"},{"issue":"4","key":"3_CR182","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1007\/s10822-006-9090-y","volume":"21","author":"Z Zhang","year":"2007","unstructured":"Zhang Z, An L, Hu W, Xiang Y (2007) 3D-QSAR study of hallucinogenic phenylalkylamines by using CoMFA approach. J Comput Aided Mol Des 21(4):145\u2013153","journal-title":"J Comput Aided Mol Des"},{"issue":"10","key":"3_CR183","doi-asserted-by":"crossref","first-page":"1598","DOI":"10.1021\/jm970741j","volume":"41","author":"SM Bromidge","year":"1998","unstructured":"Bromidge SM, Dabbs S, Davies DT, Duckworth DM, Forbes IT, Ham P, Jones GE, King FD, Saunders DV, Starr S, Thewlis KM, Wyman PA, Blaney FE, Naylor CB, Bailey F, Blackburn TP, Holland V, Kennett GJ, Riley GJ, Wood MD (1998) Novel and selective 5-HT2C\/2B receptor antagonists as potential anxiolytic agents: synthesis, quantitative structure\u2212activity relationships, and molecular modeling of substituted 1-(3-pyridylcarbamoyl)indolines. J Med Chem 41(10):1598\u20131612","journal-title":"J Med Chem"},{"issue":"21","key":"3_CR184","doi-asserted-by":"crossref","first-page":"2807","DOI":"10.1016\/S0960-894X(01)00517-0","volume":"11","author":"ML Lopez-Rodriguez","year":"2001","unstructured":"Lopez-Rodriguez ML, Murcia M, Benham\u00fa B, Viso A, Campillo M, Pardo L (2001) 3D-QSAR\/CoMFA and recognition models of benzimidazole derivatives at the 5-HT4 receptor. Bioorg Med Chem Lett 11(21):2807\u20132811","journal-title":"Bioorg Med Chem Lett"},{"issue":"22","key":"3_CR185","doi-asserted-by":"crossref","first-page":"4806","DOI":"10.1021\/jm020807x","volume":"45","author":"ML L\u00f3pez-Rodr\u00edguez","year":"2002","unstructured":"L\u00f3pez-Rodr\u00edguez ML, Murcia M, Benham\u00fa B, Viso A, Campillo M, Pardo L (2002) Benzimidazole derivatives. 3. 3D-QSAR\/CoMFA model and computational simulation for the recognition of 5-HT4 receptor antagonists. J Med Chem 45(22):4806\u20134815","journal-title":"J Med Chem"},{"issue":"1","key":"3_CR186","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1016\/j.ejmech.2005.07.017","volume":"41","author":"MN Iskander","year":"2006","unstructured":"Iskander MN, Leung LM, Buley T, Ayad F, Di Iulio J, Tan YY, Coupar IM (2006) Optimization of a pharmacophore model for 5-HT4 agonists using CoMFA and receptor based alignment. Eur J Med Chem 41(1):16\u201326","journal-title":"Eur J Med Chem"},{"issue":"7","key":"3_CR187","doi-asserted-by":"crossref","first-page":"1116","DOI":"10.1248\/cpb.46.1116","volume":"46","author":"T Suzuki","year":"1998","unstructured":"Suzuki T, Imanishi N, Itahana H, Watanuki S, Miyata K, Ohta M, Nakahara H, Yamagiwa Y, Mase T (1998) Novel 5-hydroxytryptamine 4 (5-HT4) receptor agonists. Synthesis and Gastroprokinetic activity of 4-amino-N (2-(1-aminocycloalkan-1-yl) ethyl)-5-chloro-2 methoxybenzamides. Chem Pharm Bull 46(7):1116\u20131124","journal-title":"Chem Pharm Bull"},{"issue":"15","key":"3_CR188","doi-asserted-by":"crossref","first-page":"3977","DOI":"10.1016\/j.bmc.2004.06.007","volume":"12","author":"MR Doddareddy","year":"2004","unstructured":"Doddareddy MR, Cho YS, Koh HY, Pae AN (2004) CoMFA and CoMSIA 3D QSAR analysis on N 1-arylsulfonylindole compounds as 5-HT6 antagonists. Bioorg Med Chem 12(15):3977\u20133985","journal-title":"Bioorg Med Chem"},{"issue":"7","key":"3_CR189","first-page":"567","volume":"8","author":"Guner OF","year":"2005","unstructured":"Guner OF (2005) The impact of pharmacophore modeling in drug design. IDrugs 8(7):567\u2013572","journal-title":"IDrugs"},{"issue":"10","key":"3_CR190","doi-asserted-by":"crossref","first-page":"1018","DOI":"10.2174\/092986708784049630","volume":"15","author":"H Sun","year":"2008","unstructured":"Sun H (2008) Pharmacophore-based virtual screening. Curr Med Chem 15(10):1018\u20131024","journal-title":"Curr Med Chem"},{"issue":"10\u201311","key":"3_CR191","doi-asserted-by":"crossref","first-page":"647","DOI":"10.1007\/s10822-006-9087-6","volume":"20","author":"SL Dixon","year":"2006","unstructured":"Dixon SL, Smondyrev AM, Knoll EH, Rao SN, Shaw DE, Friesner RA (2006) PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results. J Comput Aided Mol Des 20(10\u201311):647\u2013671","journal-title":"J Comput Aided Mol Des"},{"key":"3_CR192","unstructured":"Golender V, Vesterman B, Eliyahu O, Kardash A, Kletzin M, Shokhen M, Vorpagel E (1994) Knowledge engineering approach to drug design and its implementation in the APEX-3D Expert System. In: Proceedings of the 10th European Symposium on Structure-Activity Relationships, Barcelona: Prous Science, pp 249\u2013254"},{"issue":"11","key":"3_CR193","doi-asserted-by":"crossref","first-page":"2527","DOI":"10.1016\/S0968-0896(00)00185-1","volume":"8","author":"DL Harris","year":"2008","unstructured":"Harris DL, Loew G (2008) Development and assessment of a 3D pharmacophore for ligand recognition of BDZR\/GABAA receptors initiating the anxiolytic response. Bioorg Med Chem 8(11):2527\u20132538","journal-title":"Bioorg Med Chem"},{"issue":"1","key":"3_CR194","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1023\/A:1011102129244","volume":"15","author":"JEJ Mills","year":"2001","unstructured":"Mills JEJ, de Esch IJP, Perkins TDJ, Dean PM (2001) SLATE: a method for the superposition of flexible ligands. J Comput Aided Mol Des 15(1):81\u201396","journal-title":"Comput Aided Mol Des"},{"issue":"1","key":"3_CR195","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1021\/ci049885e","volume":"45","author":"G Wolber","year":"2005","unstructured":"Wolber G, Langer T (2005) LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. J Chem Inf Model 45(1):160\u2013169","journal-title":"J Chem Inf Model"},{"issue":"1","key":"3_CR196","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1023\/A:1008067209563","volume":"11","author":"P Huang","year":"1997","unstructured":"Huang P, Kim S, Loew G (1997) Development of a common 3D pharmacophore for \u03b4-opioid recognition from peptides and non-peptides using a novel computer program. J Comput Aided Mol Des 11(1):21\u201328","journal-title":"J Comput Aided Mol Des"},{"issue":"8","key":"3_CR197","doi-asserted-by":"crossref","first-page":"982","DOI":"10.1002\/jcc.540100804","volume":"10","author":"M Clark","year":"1989","unstructured":"Clark M, Cramer RD, Van Opdenbosch N (1989) Validation of the general purpose Tripos 5.2 force field. J Comput Chem 10(8):982\u20131012","journal-title":"J Comput Chem"},{"issue":"8\u20139","key":"3_CR198","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1023\/A:1021954728347","volume":"16","author":"Y Patel","year":"2002","unstructured":"Patel Y, Gillet VJ, Bravi G, Leach AR (2002) A comparison of the pharmacophore identification programs: CATALYST, DISCO and GASP. J Comput Aided Mol Des 16(8\u20139):653\u2013681","journal-title":"J Comput Aided Mol Des"},{"issue":"9","key":"3_CR199","doi-asserted-by":"crossref","first-page":"1773","DOI":"10.1021\/ci800130k","volume":"48","author":"IJ Chen","year":"2008","unstructured":"Chen IJ, Foloppe N (2008) Conformational sampling of druglike molecules with MOE and CATALYST: implications for pharmacophore modeling and virtual screening. J Chem Inf Model 48(9):1773\u20131791","journal-title":"J Chem Inf Model"},{"issue":"2","key":"3_CR200","doi-asserted-by":"crossref","first-page":"102","DOI":"10.3109\/10799893.2012.660532","volume":"32","author":"KK Mustyala","year":"2012","unstructured":"Mustyala KK, Chitturi AR, Naikal James PS, Vuruputuri U (2012) Pharmacophore mapping and in silico screening to identify new potent leads for A2A adenosine receptor as antagonists. J Recept Signal Transduct Res 32(2):102\u2013113","journal-title":"J Recept Signal Transduct Res"},{"issue":"7","key":"3_CR201","doi-asserted-by":"crossref","first-page":"1620","DOI":"10.1021\/ci300615u","volume":"53","author":"M Bacilieri","year":"2013","unstructured":"Bacilieri M, Ciancetta A, Paoletta S, Federico S, Cosconati S, Cacciari B, Taliani S, Da Settimo F, Novellino E, Klotz KN, Spalluto G, Moro S (2013) Revisiting a receptor-based pharmacophore hypothesis for human A2A adenosine receptor antagonists. J Chem Inf Model 53(7):1620\u20131637","journal-title":"J Chem Inf Model"},{"issue":"2","key":"3_CR202","doi-asserted-by":"crossref","first-page":"613","DOI":"10.1021\/ci600410m","volume":"47","author":"J Wei","year":"2007","unstructured":"Wei J, Wang S, Gao S, Dai X, Gao Q (2007) 3D-Pharmacophore models for selective A2A and A2B adenosine receptor antagonists. J Chem Inf Model 47(2):613\u2013625","journal-title":"J Chem Inf Model"},{"key":"3_CR203","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/j.cbi.2016.05.023","volume":"254","author":"MA Khanfar","year":"2016","unstructured":"Khanfar MA, Al-Qtaishat S, Habash M, Taha MO (2016) Discovery of potent adenosine A2A antagonists as potential anti-Parkinson disease agents. Non-linear QSAR analyses integrated with pharmacophore modeling. Chem Biol Interact 254:93\u2013101","journal-title":"Chem Biol Interact"},{"issue":"5","key":"3_CR204","doi-asserted-by":"crossref","first-page":"268","DOI":"10.1016\/j.neuint.2007.05.021","volume":"51","author":"B Balogh","year":"2007","unstructured":"Balogh B, J\u00f3j\u00e1rt B, W\u00e1gner Z, Kov\u00e1cs P, M\u00e1t\u00e9 G, Gyires K, Z\u00e1dori Z, Falkay G, M\u00e1rki \u00c1, Viskolcz B, M\u00e1tyus P (2007) 3D QSAR models for \u03b1 2A-adrenoceptor agonists. Neurochem Int 51(5):268\u2013276","journal-title":"Neurochem Int"},{"issue":"1","key":"3_CR205","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1111\/j.1747-0285.2011.01095.x","volume":"78","author":"G Kothandan","year":"2011","unstructured":"Kothandan G, Gadhe CG, Madhavan T, Cho SJ (2011) Binding site analysis of CCR2 through in silico methodologies: docking, CoMFA, and CoMSIA. Chem Biol Drug Des 78(1):161\u2013174","journal-title":"Chem Biol Drug Des"},{"issue":"1","key":"3_CR206","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1080\/08927022.2012.701743","volume":"39","author":"R Singh","year":"2013","unstructured":"Singh R, Balupuri A, Sobhia ME (2013) Development of 3D-pharmacophore model followed by successive virtual screening, molecular docking and ADME studies for the design of potent CCR2 antagonists for inflammation-driven diseases. Mol Simul 39(1):49\u201358","journal-title":"Mol Simul"},{"issue":"5","key":"3_CR207","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1016\/j.neuint.2009.09.008","volume":"56","author":"Y Ye","year":"2010","unstructured":"Ye Y, Liao Q, Wei J, Gao Q (2010) 3D-QSAR study of corticotropin-releasing factor 1 antagonists and pharmacophore-based drug design. Neurochem Int 56(5):107\u2013117","journal-title":"Neurochem Int"},{"issue":"22","key":"3_CR208","doi-asserted-by":"crossref","first-page":"4354","DOI":"10.1021\/jm960148m","volume":"39","author":"JP Whitten","year":"1996","unstructured":"Whitten JP, Xie YF, Erickson PE, Webb TR, De Souza EB, Grigoriadis DE, McCarthy JR (1996) Rapid microscale synthesis, a new method for lead optimization using robotics and solution phase chemistry: application to the synthesis and optimization of corticotropin-releasing factor 1 receptor antagonists. J Med Chem 39(22):4354\u20134357","journal-title":"J Med Chem"},{"key":"3_CR209","doi-asserted-by":"publisher","unstructured":"Kaur P, Sharma V, Kumar V (2012) pharmacophore modelling and 3D-QSAR studies on N 3-phenylpyrazinones as corticotropin-releasing factor 1 receptor antagonists. Int J Med Chem 2012:452325. doi: 10.1155\/2012\/452325","DOI":"10.1155\/2012\/452325"},{"issue":"10","key":"3_CR210","doi-asserted-by":"crossref","first-page":"3101","DOI":"10.1021\/ja027644m","volume":"125","author":"D Bernard","year":"2003","unstructured":"Bernard D, Coop A, MacKerell AD (2003) 2D conformationally sampled pharmacophore: a ligand-based pharmacophore to differentiate \u03b4 opioid agonists from antagonists. J Am Chem Soc 125(10):3101\u20133107","journal-title":"J Am Chem Soc"},{"issue":"3","key":"3_CR211","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1016\/S0960-894X(98)00745-8","volume":"9","author":"A Coop","year":"1999","unstructured":"Coop A, Jacobson AE (1999) The LMC \u03b4 opioid recognition pharmacophore: comparison of SNC80 and oxymorphindole. Bioorg Med Chem Lett 9(3):357\u2013362","journal-title":"Bioorg Med Chem Lett"},{"issue":"24","key":"3_CR212","doi-asserted-by":"crossref","first-page":"7773","DOI":"10.1021\/jm050785p","volume":"48","author":"D Bernard","year":"2005","unstructured":"Bernard D, Coop A, MacKerell AD (2005) Conformationally sampled pharmacophore for peptidic \u03b4 opioid ligands. J Med Chem 48(24):7773\u20137780","journal-title":"J Med Chem"},{"issue":"15","key":"3_CR213","doi-asserted-by":"crossref","first-page":"4526","DOI":"10.1016\/j.bmc.2013.05.035","volume":"21","author":"N Levoin","year":"2013","unstructured":"Levoin N, Labeeuw O, Krief S, Calmels T, Poupardin-Olivier O, Berrebi-Bertrand I, Lecomte JM, Schwartz JC, Capet M (2013) Determination of the binding mode and interacting amino-acids for dibasic H3 receptor antagonists. Bioorg Med Chem 21(15):4526\u20134529","journal-title":"Bioorg Med Chem"},{"issue":"11","key":"3_CR214","doi-asserted-by":"crossref","first-page":"1666","DOI":"10.1021\/jm001109k","volume":"44","author":"IJP Esch De","year":"2001","unstructured":"De Esch IJP, Mills JEJ, Perkins TDJ, Romeo G, Hoffmann M, Wieland K, Leurs R, WMPB M, PHJ N, Dean PM, Timmerman H (2001) Development of a pharmacophore model for histamine H3 receptor antagonists, using the newly developed molecular modeling program SLATE. J Med Chem 44(11):1666\u20131674","journal-title":"J Med Chem"},{"issue":"6","key":"3_CR215","doi-asserted-by":"crossref","first-page":"456","DOI":"10.1016\/j.jmgm.2005.10.005","volume":"24","author":"FU Axe","year":"2006","unstructured":"Axe FU, Bembenek SD, Szalma S (2006) Three-dimensional models of histamine H3 receptor antagonist complexes and their pharmacophore. J Mol Graph Model 24(6):456\u2013464","journal-title":"J Mol Graph Model"},{"issue":"9","key":"3_CR216","doi-asserted-by":"crossref","first-page":"1546","DOI":"10.1021\/jm980571q","volume":"42","author":"N Jullian","year":"1999","unstructured":"Jullian N, Brabet I, Pin JP, Acher FC (1999) Agonist selectivity of mGluR1 and mGluR2 metabotropic receptors: a different environment but similar recognition of an extended glutamate conformation. J Med Chem 42(9):1546\u20131555","journal-title":"J Med Chem"},{"issue":"16","key":"3_CR217","doi-asserted-by":"crossref","first-page":"2018","DOI":"10.1002\/jcc.1150","volume":"22","author":"M Filizola","year":"2001","unstructured":"Filizola M, Tasso SM, Loew GH, Villar HO (2001) Global physicochemical properties as activity discriminants for the mGluR1 subtype of metabotropic glutamate receptors. J Comput Chem 22(16):2018\u20132027","journal-title":"J Comput Chem"},{"issue":"9","key":"3_CR218","doi-asserted-by":"crossref","first-page":"5999","DOI":"10.3390\/ijms12095999","volume":"12","author":"MQ Zhang","year":"2011","unstructured":"Zhang MQ, Zhang XL, Li Y, Fan WJ, Wang YH, Hao M, Zhang SW, Ai CZ (2011) Investigation on quantitative structure activity relationships and pharmacophore modeling of a series of mGluR2 antagonists. Int J Mol Sci 12(9):5999\u20136023","journal-title":"Int J Mol Sci"},{"issue":"10","key":"3_CR219","doi-asserted-by":"crossref","first-page":"2513","DOI":"10.1007\/s00894-010-0936-9","volume":"17","author":"C Lu","year":"2011","unstructured":"Lu C, Jin F, Li C, Li W, Liu G, Tang Y (2011) Insights into binding modes of 5-HT2C receptor antagonists with ligand-based and receptor-based methods. J Mol Model 17(10):2513\u20132523","journal-title":"J Mol Model"},{"issue":"13","key":"3_CR220","doi-asserted-by":"crossref","first-page":"4559","DOI":"10.1016\/j.bmc.2009.05.003","volume":"17","author":"A Ahmed","year":"2009","unstructured":"Ahmed A, Choo H, Cho YS, Park WK, Pae AN (2009) Identification of novel serotonin 2C receptor ligands by sequential virtual screening. Bioorg Med Chem 17(13):4559\u20134568","journal-title":"Bioorg Med Chem"},{"issue":"2","key":"3_CR221","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1039\/a806347h","volume":"2","author":"MN Iskander","year":"1999","unstructured":"Iskander MN, Coupar IM, Winkler DA (1999) Investigation of 5-HT4 agonist activities using molecular field analysis. J Chem Soc Perkin Trans 2(2):153\u2013158","journal-title":"J Chem Soc Perkin Trans"},{"issue":"4","key":"3_CR222","doi-asserted-by":"crossref","first-page":"962","DOI":"10.1021\/ci0101354","volume":"42","author":"R Bureau","year":"2002","unstructured":"Bureau R, Daveu C, Lema\u00eetre S, Dauphin F, Landelle H, Lancelot JC, Rault S (2002) Molecular design based on 3D-pharmacophore. Application to 5-HT4 receptor. J Chem Inf Comput Sci 42(4):962\u2013967","journal-title":"J Chem Inf Comput Sci"},{"issue":"13","key":"3_CR223","doi-asserted-by":"crossref","first-page":"4216","DOI":"10.1021\/jm050247c","volume":"48","author":"ML L\u00f3pez-Rodr\u00edguez","year":"2005","unstructured":"L\u00f3pez-Rodr\u00edguez ML, Benham\u00fa B, de la Fuente T, Sanz A, Pardo L, Campillo M (2005) A three-dimensional pharmacophore model for 5-hydroxytryptamine 6 (5-HT6) receptor antagonists. J Med Chem 48(13):4216\u20134219","journal-title":"J Med Chem"},{"issue":"1","key":"3_CR224","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1021\/ci700160t","volume":"48","author":"HJ Kim","year":"2008","unstructured":"Kim HJ, Doddareddy MR, Choo H, Cho YS, No KT, Park WK, Pae AN (2008) New serotonin 5-HT6 ligands from common feature pharmacophore hypotheses. J Chem Inf Model 48(1):197\u2013206","journal-title":"J Chem Inf Model"},{"issue":"17","key":"3_CR225","doi-asserted-by":"crossref","first-page":"5573","DOI":"10.1016\/j.bmc.2013.05.051","volume":"21","author":"F Hayat","year":"2013","unstructured":"Hayat F, Cho S, Rhim H, Indu Viswanath AN, Pae AN, Lee JY, Choo DJ, Choo HY (2013) Design and synthesis of novel series of 5-HT6 receptor ligands having indole, a central aromatic core and 1-amino-4-methyl piperazine as a positive ionizable group. Bioorg Med Chem 21(17):5573\u20135582","journal-title":"Bioorg Med Chem"}],"container-title":["Neuromethods","Computational Modeling of Drugs Against Alzheimer\u2019s Disease"],"original-title":[],"link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/978-1-4939-7404-7_3","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,6,27]],"date-time":"2024-06-27T08:53:56Z","timestamp":1719478436000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/978-1-4939-7404-7_3"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,9,28]]},"ISBN":["9781493974030","9781493974047"],"references-count":225,"URL":"https:\/\/doi.org\/10.1007\/978-1-4939-7404-7_3","relation":{},"ISSN":["0893-2336","1940-6045"],"issn-type":[{"type":"print","value":"0893-2336"},{"type":"electronic","value":"1940-6045"}],"subject":[],"published":{"date-parts":[[2017,9,28]]}}}