{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,4]],"date-time":"2026-05-04T12:30:22Z","timestamp":1777897822946,"version":"3.51.4"},"reference-count":52,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2021,10,16]],"date-time":"2021-10-16T00:00:00Z","timestamp":1634342400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2021,10,16]],"date-time":"2021-10-16T00:00:00Z","timestamp":1634342400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["SFRH\/BPD\/2008\/44469"],"award-info":[{"award-number":["SFRH\/BPD\/2008\/44469"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["In Silico Pharmacol."],"DOI":"10.1007\/s40203-021-00115-9","type":"journal-article","created":{"date-parts":[[2021,10,16]],"date-time":"2021-10-16T19:06:34Z","timestamp":1634411194000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Structure based virtual screening of natural product molecules as glycosidase inhibitors"],"prefix":"10.1007","volume":"9","author":[{"given":"N. S. Hari Narayana","family":"Moorthy","sequence":"first","affiliation":[]},{"given":"Nat\u00e9rcia F.","family":"Br\u00e1s","sequence":"additional","affiliation":[]},{"given":"Maria J.","family":"Ramos","sequence":"additional","affiliation":[]},{"given":"Pedro A.","family":"Fernandes","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2021,10,16]]},"reference":[{"key":"115_CR1","doi-asserted-by":"publisher","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"CI Bayly","year":"1993","unstructured":"Bayly CI, Cieplak P, Cornell WD, Kollman PA (1993) A well- behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model. J Phys Chem 97:10269\u201310280","journal-title":"J Phys Chem"},{"key":"115_CR2","doi-asserted-by":"publisher","first-page":"421","DOI":"10.1021\/ct900530f","volume":"6","author":"NF Bras","year":"2010","unstructured":"Bras NF, Fernandes PA, Ramos MJ (2010) QM\/MM studies on the beta-galactosidase catalytic mechanism: hydrolysis and transglycosylation reactions. J Chem Theory Comput 6:421\u2013433","journal-title":"J Chem Theory Comput"},{"key":"115_CR3","doi-asserted-by":"publisher","first-page":"857","DOI":"10.1517\/13543776.2014.916280","volume":"24","author":"NF Br\u00e1s","year":"2014","unstructured":"Br\u00e1s NF, Cerqueira NM, Ramos MJ, Fernandes PA (2014) Glycosidase inhibitors: a patent review (2008\u20132013). Expert Opin Ther Pat 24:857\u2013874","journal-title":"Expert Opin Ther Pat"},{"key":"115_CR4","doi-asserted-by":"publisher","first-page":"2141","DOI":"10.1021\/np040106y","volume":"67","author":"M Butler","year":"2004","unstructured":"Butler M (2004) The role of natural product chemistry in drug discovery. J Nat Prod 67:2141\u20132153","journal-title":"J Nat Prod"},{"key":"115_CR5","doi-asserted-by":"publisher","first-page":"162","DOI":"10.1039\/b402985m","volume":"22","author":"MS Butler","year":"2005","unstructured":"Butler MS (2005) Natural products to drugs: natural product derived compounds in clinical trials. Nat Prod Rep 22:162\u2013195","journal-title":"Nat Prod Rep"},{"key":"115_CR6","doi-asserted-by":"publisher","first-page":"10221","DOI":"10.1074\/jbc.R700048200","volume":"283","author":"JJ Caramelo","year":"2008","unstructured":"Caramelo JJ, Parodi AJ (2008) Getting in and out from calnexin\/calreticulin cycle. J Biol Chem 283:10221\u201310225","journal-title":"J Biol Chem"},{"key":"115_CR7","volume-title":"Amber 12","author":"DA Case","year":"2012","unstructured":"Case DA, Cheatham TE III, Simmerling CL, Wang J, Duke RE, Luo R, Zhang RCW, Merz KM, Roberts B, Hayik S, Roitberg A, Seabra G, Swails J, Kolossv\u00e1ry AWGI, Wong KF, Paesani F, Vanicek J, Wolf RM, Liu J, Wu X, Steinbrecher SRBT, Gohlke H, Cai Q, Ye X, Wang J, Hsieh MJ, Cui G, Mathews DH, Seetin MG, Salomon-Ferrer R, Sagui C, Babin V, Luchko T, Kovalenko SGA, Kollman PA (2012) Amber 12. University of California, San Francisco"},{"key":"115_CR8","doi-asserted-by":"publisher","first-page":"2401","DOI":"10.1007\/s00894-014-2401-7","volume":"20","author":"JP Ceron-Carrasco","year":"2014","unstructured":"Ceron-Carrasco JP, Cerezo J, Requena A, Zuniga J, Contreras-Garc\u0131a J, Chavan S, Manrubia-Cobo M, Perez-Sanchez H (2014) Labelling herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery. Mol Model 20:2401\u20132407","journal-title":"Mol Model"},{"key":"115_CR9","doi-asserted-by":"publisher","first-page":"1208","DOI":"10.1002\/qua.22738","volume":"111","author":"NMFSA Cerqueira","year":"2011","unstructured":"Cerqueira NMFSA, Ribeiro J, Fernandes PA, Ramos MJ (2011) vsLab\u2014an implementation for virtual high-throughput screening using AutoDock and VMD. Int J Quant Chem 111:1208\u20131212","journal-title":"Int J Quant Chem"},{"issue":"11","key":"115_CR10","doi-asserted-by":"publisher","first-page":"1117","DOI":"10.1002\/cmdc.201600182","volume":"11","author":"A Daina","year":"2016","unstructured":"Daina A, Zoete V (2016) A BOILED-Egg to predict gastrointestinal absorption and brain penetration of small molecules. ChemMedChem 11(11):1117\u20131121","journal-title":"ChemMedChem"},{"key":"115_CR11","doi-asserted-by":"publisher","first-page":"42717","DOI":"10.1038\/srep42717","volume":"7","author":"A Daina","year":"2017","unstructured":"Daina A, Michielin O, Zoete V (2017) SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 7:42717 ((1\u201313))","journal-title":"Sci Rep"},{"key":"115_CR12","doi-asserted-by":"publisher","first-page":"1792","DOI":"10.1002\/pro.2165","volume":"21","author":"JH Douglas","year":"2012","unstructured":"Douglas JH, Brian MW, Reuben HE (2012) LacZ \u03b2-galactosidase: Structure and function of an enzyme of historical and molecular biological importance. Protein Sci 21:1792\u20131807","journal-title":"Protein Sci"},{"key":"115_CR13","doi-asserted-by":"publisher","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"U Essmann","year":"1995","unstructured":"Essmann U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) A smooth particle mesh Ewald method. J Chem Phy 103:8577\u20138593","journal-title":"J Chem Phy"},{"key":"115_CR14","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam MJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ, (2009) Gaussian 09, Revision B. 01, Gaussian Inc., Wallingford"},{"key":"115_CR15","doi-asserted-by":"publisher","first-page":"319","DOI":"10.1016\/j.jmb.2004.01.035","volume":"337","author":"SC Garman","year":"2004","unstructured":"Garman SC, Garboczi DN (2004) The molecular defect leading to Fabry disease: structure of human \u03b1-galactosidase. J Mol Biol 337:319\u2013335","journal-title":"J Mol Biol"},{"key":"115_CR16","doi-asserted-by":"publisher","first-page":"460","DOI":"10.3923\/ijp.2008.460.465","volume":"4","author":"A Gholamhoseinian","year":"2008","unstructured":"Gholamhoseinian A, Fallah H, Sharifi-Far F, Mirtajaddini M (2008) Alpha mannosidase inhibitory effect of some Iranian plant extracts. Int J Pharmacol 4:460\u2013465","journal-title":"Int J Pharmacol"},{"key":"115_CR17","doi-asserted-by":"publisher","first-page":"3625","DOI":"10.1074\/jbc.M109.060145","volume":"285","author":"AI Guce","year":"2010","unstructured":"Guce AI, Clark NE, Salgado EN, Ivanen DR, Kulminskaya AA, Brumer H 3rd, Garman SC (2010) Catalytic mechanism of human alpha-galactosidase. J Biol Chem 285:3625\u20133632","journal-title":"J Biol Chem"},{"key":"115_CR18","doi-asserted-by":"publisher","first-page":"114","DOI":"10.1007\/s12257-010-0070-7","volume":"16","author":"RG Guven","year":"2011","unstructured":"Guven RG, Kaplan A, Guven K, Matpan F, Dogru M (2011) Effects of various inhibitors on \u03b2-galactosidase purified from the Thermoacidophilic Alicyclobacillus acidocaldarius Subsp. Rittmannii isolated from Antarctica. Biotechnol Bioprocess Eng 16:114\u2013119","journal-title":"Biotechnol Bioprocess Eng"},{"key":"115_CR19","doi-asserted-by":"publisher","first-page":"1019","DOI":"10.1146\/annurev.biochem.73.011303.073752","volume":"73","author":"A Helenius","year":"2004","unstructured":"Helenius A, Aebi M (2004) Roles of N-linked glycans in the endoplasmic reticulum. Annu Rev Biochem 73:1019\u20131049","journal-title":"Annu Rev Biochem"},{"key":"115_CR20","doi-asserted-by":"publisher","first-page":"712","DOI":"10.1002\/prot.21123","volume":"65","author":"V Hornak","year":"2006","unstructured":"Hornak V, Abel R, Okur A, Strockbine B, Roitberg A, Simmerling C (2006) Comparison of multiple Amber force fields and development of improved protein backbone parameters. Proteins 65:712\u2013725","journal-title":"Proteins"},{"key":"115_CR21","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:27\u201328","journal-title":"J Mol Graph"},{"key":"115_CR22","doi-asserted-by":"publisher","first-page":"41","DOI":"10.3109\/07388550903330497","volume":"30","author":"Q Husain","year":"2010","unstructured":"Husain Q (2010) Beta galactosidases and their potential applications: a review. Crit Rev Biotechnol 30:41\u201362","journal-title":"Crit Rev Biotechnol"},{"key":"115_CR23","doi-asserted-by":"publisher","first-page":"308","DOI":"10.1016\/j.foodchem.2011.03.021","volume":"128","author":"T Ieyama","year":"2011","unstructured":"Ieyama T, Gunawan-Puteri MDPT, Kawabata J (2011) \u03b1-Glucosidase inhibitors from the bulb of Eleutherine Americana. Food Chem 128:308\u2013311","journal-title":"Food Chem"},{"issue":"6","key":"115_CR24","doi-asserted-by":"publisher","first-page":"789","DOI":"10.1177\/1094342017697471","volume":"32","author":"B Imbernon","year":"2017","unstructured":"Imbernon B, Cecilia JM, Perez-Sanchez H, Gimenez D (2017) METADOCK: a parallel metaheuristic schema for virtual screening methods. Int J High Perform Comput Appl 32(6):789\u2013803","journal-title":"Int J High Perform Comput Appl"},{"key":"115_CR25","doi-asserted-by":"publisher","first-page":"2090","DOI":"10.1063\/1.1332996","volume":"114","author":"JA Izaguirre","year":"2001","unstructured":"Izaguirre JA, Catarello DP, Wozniak JM, Skeel RD (2001) Langevin stabilization of molecular dynamics. J Chem Phys 114:2090\u20132098","journal-title":"J Chem Phys"},{"key":"115_CR26","doi-asserted-by":"publisher","first-page":"8310","DOI":"10.1021\/ja061216p","volume":"128","author":"SP Kawatkar","year":"2006","unstructured":"Kawatkar SP, Kuntz DA, Woods RJ, Rose DR, Boons GJ (2006) Structural basis of the inhibition of Golgi \u03b1-mannosidase II by mannostatin A and the role of the thiomethyl moiety in ligand-protein interactions. J Am Chem Soc 128:8310\u20138319","journal-title":"J Am Chem Soc"},{"key":"115_CR27","doi-asserted-by":"publisher","first-page":"268","DOI":"10.1002\/cbic.200800538","volume":"10","author":"DA Kuntz","year":"2009","unstructured":"Kuntz DA, Zhong W, Guo J, Rose DR, Boons GJ (2009) The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A. ChemBioChem 10:268\u2013277","journal-title":"ChemBioChem"},{"key":"115_CR28","doi-asserted-by":"publisher","first-page":"673","DOI":"10.1002\/cbic.200900750","volume":"11","author":"DA Kuntz","year":"2010","unstructured":"Kuntz DA, Nakayama S, Shea K, Hori H, Uto Y, Nagasawa H, Rose DR (2010) Structural investigation of the binding of 5-substituted swainsonine analogues to golgi \u03b1-mannosidase II. ChemBioChem 11:673\u2013680","journal-title":"ChemBioChem"},{"key":"115_CR29","doi-asserted-by":"publisher","first-page":"239","DOI":"10.1016\/j.jep.2005.02.030","volume":"99","author":"Y Li","year":"2005","unstructured":"Li Y, Wen S, Kota BP, Peng G, Li GQ, Yamahara J, Roufogalis BD (2005) Punica granatum flower extract, a potent alpha-glucosidase inhibitor, improves postprandial hyperglycemia in Zucker diabetic fatty rats. J Ethnopharmacol 99:239\u2013244","journal-title":"J Ethnopharmacol"},{"key":"115_CR30","doi-asserted-by":"publisher","first-page":"454","DOI":"10.1038\/nbt1298","volume":"25","author":"QP Liu","year":"2007","unstructured":"Liu QP, Sulzenbacher G, Yuan H, Bennett EP, Pietz G, Saunders K, Spence J, Nudelman E, Levery SB, White T, Neveu JM, Lane WS, Bourne Y, Olsson ML, Henrissat B, Clausen H (2007) Bacterial glycosidases for the production of universal red blood cells. Nat Biotechnol 25:454\u2013464","journal-title":"Nat Biotechnol"},{"key":"115_CR31","doi-asserted-by":"publisher","first-page":"541","DOI":"10.1007\/s10822-009-9268-1","volume":"23","author":"K Loving","year":"2009","unstructured":"Loving K, Salam NK, Sherman W (2009) Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation. J Comput Aided Mol Des 23:541\u2013554","journal-title":"J Comput Aided Mol Des"},{"key":"115_CR32","doi-asserted-by":"publisher","first-page":"318","DOI":"10.1016\/j.colsurfb.2016.03.056","volume":"143","author":"MC Mart\u00ednez-Ballesta","year":"2016","unstructured":"Mart\u00ednez-Ballesta MC, P\u00e9rez-S\u00e1nchez H, Moreno DA, Carvajal M (2016) Plant plasma membrane aquaporins in natural vesicles as potential stabilizers and carriers of glucosinolates. Colloids Surf, B 143:318\u2013326","journal-title":"Colloids Surf, B"},{"key":"115_CR33","doi-asserted-by":"crossref","unstructured":"MOE (2011) Chemical Computing Group Inc. Montreal, H3A 2R7, Canada (2011)","DOI":"10.1016\/S1365-6937(11)70079-X"},{"key":"115_CR34","doi-asserted-by":"publisher","first-page":"6945","DOI":"10.1016\/j.bmc.2012.10.011","volume":"20","author":"NSHN Moorthy","year":"2012","unstructured":"Moorthy NSHN, Bras NF, Ramos MJ, Fernandes PA (2012a) Virtual screening and QSAR study of some pyrrolidine derivatives as \u03b1-mannosidase inhibitors for binding feature analysis. Bioorg Med Chem 20:6945\u20136959","journal-title":"Bioorg Med Chem"},{"key":"115_CR35","doi-asserted-by":"publisher","first-page":"713","DOI":"10.2174\/138955712801264837","volume":"12","author":"NSHN Moorthy","year":"2012","unstructured":"Moorthy NSHN, Ramos MJ, Fernandes PA (2012b) Studies on \u03b1-glucosidase inhibitors development: magic molecules for the treatment of carbohydrate mediated diseases. Mini-Rev Med Chem 12:713\u2013720","journal-title":"Mini-Rev Med Chem"},{"key":"115_CR36","doi-asserted-by":"publisher","first-page":"19550","DOI":"10.1039\/C4RA00856A","volume":"4","author":"NSHN Moorthy","year":"2014","unstructured":"Moorthy NSHN, Bras NF, Ramos MJ, Fernandes PA (2014) Binding mode prediction and identification of new lead compounds from natural products as renin and angiotensin converting enzyme inhibitors. RSC Adv 4:19550\u201319568","journal-title":"RSC Adv"},{"key":"115_CR37","doi-asserted-by":"publisher","first-page":"102","DOI":"10.1016\/j.chemolab.2014.11.009","volume":"140","author":"NSHN Moorthy","year":"2015","unstructured":"Moorthy NSHN, Cerquira NMFSA, Ramos MJ, Fernandes PA (2015) Ligand based analysis on HMG-CoA reductase inhibitors. Chemom Intell Lab Sys 140:102\u2013106","journal-title":"Chemom Intell Lab Sys"},{"key":"115_CR38","doi-asserted-by":"publisher","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"GM Morris","year":"1998","unstructured":"Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ (1998) Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J Comput Chem 19:1639\u20131662","journal-title":"J Comput Chem"},{"key":"115_CR39","doi-asserted-by":"publisher","first-page":"6403","DOI":"10.1021\/jm300621j","volume":"55","author":"J Navarro-Ferna\u0301ndez","year":"2012","unstructured":"Navarro-Ferna\u0301ndez J, Pe\u0301rez-Sa\u0301nchez H, Mart\u00ednez-Mart\u00ednez I, Meliciani I, Guerrero JA, Vicente V, Corral J, Wenzel W (2012) In silico discovery of a compound with nanomolar affinity to antithrombin causing partial activation and increased heparin affinity. J Med Chem 55:6403\u20136412","journal-title":"J Med Chem"},{"key":"115_CR40","doi-asserted-by":"publisher","first-page":"1363","DOI":"10.1055\/s-0029-1185676","volume":"75","author":"AMM Nour","year":"2009","unstructured":"Nour AMM, Khalid SA, Kaiser M, Brun R, Abdallah WE, Schmidt TJ (2009) The antiprotozoal activity of sixteen asteraceae species native to Sudan and bioactivity-guided isolation of xanthanolides from Xanthium brasilicum. Planta Med 75:1363\u20131368","journal-title":"Planta Med"},{"key":"115_CR41","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1111\/j.1365-2141.2007.06839.x","volume":"140","author":"ML Olsson","year":"2008","unstructured":"Olsson ML, Clausen H (2008) Modifying the red cell surface: towards an ABO-universal blood supply. Br J Haematol 140:3\u201312","journal-title":"Br J Haematol"},{"key":"115_CR42","first-page":"154","volume":"16","author":"E Olszewska","year":"2012","unstructured":"Olszewska E, Borzym-Kluczyk M, Rzewnicki I, Wojtowicz J, Rogowski M, Pietruski JK, Czajkowska A, Sieskiewicz A (2012) Possible role of \u03b1-mannosidase and \u03b2-galactosidase in larynx cancer. Contemp Oncol (pozn) 16:154\u2013158","journal-title":"Contemp Oncol (pozn)"},{"key":"115_CR43","unstructured":"Pallas 3.1.1.2 (2000) ADME-Tox software, CompuDrug International Inc., USA"},{"key":"115_CR44","doi-asserted-by":"publisher","first-page":"3711","DOI":"10.1016\/j.bmcl.2008.05.056","volume":"18","author":"H Park","year":"2008","unstructured":"Park H, Hwang KY, Kim YH, Oh KH, Lee JY, Kim K (2008) Discovery and biological evaluation of novel alpha-glucosidase inhibitors with in vivo antidiabetic effect. Bioorg Med Chem Lett 18:3711\u20133715","journal-title":"Bioorg Med Chem Lett"},{"key":"115_CR45","doi-asserted-by":"publisher","first-page":"1300","DOI":"10.1186\/s40064-016-2914-x","volume":"5","author":"H Perez-Sanchez","year":"2016","unstructured":"Perez-Sanchez H, Rezaei V, Mezhuyev V, Man D, Pena-Garcia J, den-Haan H, Gesing S (2016) Developing science gateways for drug discovery in a grid environment. Springerplus 5:1300","journal-title":"Springerplus"},{"key":"115_CR46","doi-asserted-by":"publisher","first-page":"1101","DOI":"10.1002\/cbic.200900025","volume":"10","author":"AJ Rawling","year":"2009","unstructured":"Rawling AJ, Lomas H, Adam WP, Marvin JRL, Dominic SA, Shane JSR, Sarah FJ, George WJF, Raymond AD, John HJ, Terry DB (2009) Synthesis and biological characterisation of novel N-alkyl-deoxynojirimycin alpha-glucosidase inhibitors. ChemBioChem 10:1101\u20131105","journal-title":"ChemBioChem"},{"key":"115_CR47","doi-asserted-by":"publisher","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"JP Ryckaert","year":"1977","unstructured":"Ryckaert JP, Ciccotti G, Berendsen HJC (1977) Numerical- integration of Cartesian equations of motion of a system with constraints\u2014molecular-dynamics of n-alkanes. J Comput Phy 23:327\u2013341","journal-title":"J Comput Phy"},{"issue":"Suppl 14","key":"115_CR48","doi-asserted-by":"publisher","first-page":"S13","DOI":"10.1186\/1471-2105-13-S14-S13","volume":"13","author":"I S\u00e1nchez-Linares","year":"2012","unstructured":"S\u00e1nchez-Linares I, P\u00e9rez-S\u00e1nchez H, Cecilia JM, Garc\u00eda JM (2012) High-throughput parallel blind virtual screening using BINDSURF. BMC Bioinform 13(Suppl 14):S13","journal-title":"BMC Bioinform"},{"key":"115_CR49","doi-asserted-by":"publisher","first-page":"2277","DOI":"10.1021\/ci200088d","volume":"51","author":"MPA Sanders","year":"2011","unstructured":"Sanders MPA, Verhoeven S, de Graaf C, Roumen L, Vroling B, Nabuurs SB, de Vlieg J, Klomp JPG (2011) Snooker: a structure-based pharmacophore generation tool applied to class a GPCRs. J Chem Inf Model 51:2277\u20132292","journal-title":"J Chem Inf Model"},{"key":"115_CR50","doi-asserted-by":"publisher","first-page":"5659","DOI":"10.1016\/j.bmc.2007.06.011","volume":"15","author":"K Sivapriya","year":"2007","unstructured":"Sivapriya K, Hariharaputran S, Suhas VL, Chandra N, Chandrasekaran S (2007) Erythrocarpines A\u2013E, new cytotoxic limonoids from Chisocheton erythrocarpus. Bioorg Med Chem 15:5659\u20136002","journal-title":"Bioorg Med Chem"},{"key":"115_CR51","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"J Wang","year":"2004","unstructured":"Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) Development and testing of a general AMBER force field. J Comput Chem 25:1157\u20131174","journal-title":"J Comput Chem"},{"key":"115_CR52","doi-asserted-by":"publisher","first-page":"1466","DOI":"10.1002\/jcc.21707","volume":"32","author":"CW Yap","year":"2011","unstructured":"Yap CW (2011) PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints. J Comput Chem 32:1466\u20131474","journal-title":"J Comput Chem"}],"container-title":["In Silico Pharmacology"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s40203-021-00115-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s40203-021-00115-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s40203-021-00115-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,11,11]],"date-time":"2023-11-11T08:27:07Z","timestamp":1699691227000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s40203-021-00115-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,10,16]]},"references-count":52,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2021,12]]}},"alternative-id":["115"],"URL":"https:\/\/doi.org\/10.1007\/s40203-021-00115-9","relation":{},"ISSN":["2193-9616"],"issn-type":[{"value":"2193-9616","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,10,16]]},"assertion":[{"value":"18 June 2020","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"1 October 2021","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"16 October 2021","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare that we have no conflict of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}},{"value":"No human participants or animals involved in this research work.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Disclosure"}}],"article-number":"56"}}