{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,5]],"date-time":"2025-11-05T11:01:21Z","timestamp":1762340481164},"reference-count":25,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2011,12,11]],"date-time":"2011-12-11T00:00:00Z","timestamp":1323561600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2012,1]]},"DOI":"10.1007\/s10822-011-9512-3","type":"journal-article","created":{"date-parts":[[2011,12,10]],"date-time":"2011-12-10T11:47:06Z","timestamp":1323517626000},"page":"121-124","source":"Crossref","is-referenced-by-count":6,"title":["Can we really do computer-aided drug design?"],"prefix":"10.1007","volume":"26","author":[{"given":"Matthew","family":"Segall","sequence":"first","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2011,12,11]]},"reference":[{"key":"9512_CR1","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/S1359-6446(01)02100-6","volume":"7","author":"AP Beresford","year":"2002","unstructured":"Beresford AP, Selick HE, Tarbit MH (2002) The emerging importance of predictive ADME simulation in drug discovery. Dug Discov Today 7:109\u2013116","journal-title":"Dug Discov Today"},{"key":"9512_CR2","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1023\/A:1020877402759","volume":"16","author":"TI Oprea","year":"2002","unstructured":"Oprea TI (2002) Current trends in lead discovery: are we looking for the appropriate properties? J Comput Aided Mol Des 16:325\u2013334","journal-title":"J Comput Aided Mol Des"},{"key":"9512_CR3","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1038\/nrd3078","volume":"9","author":"S Paul","year":"2010","unstructured":"Paul S, Mytelka D, Dunwiddie D, Persinger C, Munos B, Lindborg S, Schacht A (2010) How to improve R&D productivity: the pharmaceutical industry\u2019s grand challenge. Nat Rev Drug Discov 9:203\u2013214","journal-title":"Nat Rev Drug Discov"},{"key":"9512_CR4","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1038\/sj.bjp.0707305","volume":"152","author":"S Ekins","year":"2007","unstructured":"Ekins S, Mestres J, Testa B (2007) In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling. Br J Pharmacol 152:9\u201320","journal-title":"Br J Pharmacol"},{"key":"9512_CR5","doi-asserted-by":"crossref","first-page":"1369","DOI":"10.1021\/ci0500177","volume":"45","author":"A Bender","year":"2005","unstructured":"Bender A, Glen RC (2005) A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication. J Chem Inf Model 45:1369\u20131375","journal-title":"J Chem Inf Model"},{"key":"9512_CR6","doi-asserted-by":"crossref","first-page":"312","DOI":"10.2174\/138920307781369382","volume":"8","author":"RT Kroemer","year":"2007","unstructured":"Kroemer RT (2007) Structure-based drug design: docking and scoring. Curr Protein Pept Sci 8:312\u2013328","journal-title":"Curr Protein Pept Sci"},{"key":"9512_CR7","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1517\/17460441.1.1.31","volume":"1","author":"JC Dearden","year":"2006","unstructured":"Dearden JC (2006) In silico prediction of aqueous solubility. Expt Opin Drug Discov 1:31\u201352","journal-title":"Expt Opin Drug Discov"},{"key":"9512_CR8","unstructured":"Segall MD (2008) Why is it still drug discovery? Eur Biopharmaceut Rev. May"},{"key":"9512_CR9","doi-asserted-by":"crossref","first-page":"1315","DOI":"10.1016\/j.jmgm.2008.01.002","volume":"26","author":"S Weaver","year":"2008","unstructured":"Weaver S, Gleeson NP (2008) The importance of the domain of applicability in QSAR modeling. J Mol Graph Model 26:1315\u20131326","journal-title":"J Mol Graph Model"},{"key":"9512_CR10","doi-asserted-by":"crossref","first-page":"561","DOI":"10.1016\/j.drudis.2010.05.007","volume":"15","author":"AT Chadwick","year":"2010","unstructured":"Chadwick AT, Segall MD (2010) Overcoming psychological barriers to good discovery decisions. Drug Discov Today 15:561\u2013569","journal-title":"Drug Discov Today"},{"key":"9512_CR11","doi-asserted-by":"crossref","first-page":"381","DOI":"10.1023\/A:1020816005910","volume":"16","author":"S Ekins","year":"2001","unstructured":"Ekins S, Boulanger B, Swaan P, Hupcey M (2001) Towards a new age of virtual ADME\/TOX and multidimensional drug discovery. J Comp Aided Mol Design 16:381\u2013401","journal-title":"J Comp Aided Mol Design"},{"key":"9512_CR12","unstructured":"Segall MD (2011) Multi-parameter optimization: identifying high quality compounds with a balance of properties. Curr Pharm Des (in press)"},{"key":"9512_CR13","doi-asserted-by":"crossref","first-page":"1947","DOI":"10.1021\/ci034160g","volume":"43","author":"V Svetink","year":"2003","unstructured":"Svetink V, Liaw A, Tong C, Culberson J, Sheridan R, Feutson B (2003) Random forest: a classification and regression tool for compound classification and QSAR modeling. J Chem Inf Comput Sci 43:1947\u20131958","journal-title":"J Chem Inf Comput Sci"},{"key":"9512_CR14","doi-asserted-by":"crossref","first-page":"263","DOI":"10.2174\/157340907782799372","volume":"3","author":"JPBF Doucet","year":"2007","unstructured":"Doucet JPBF, Xia H, Panaye A, Fan B (2007) Nonlinear SVM approaches to QSPR\/QSAR studies and drug design. Curr Comput Aided Drug Des 3:263\u2013289","journal-title":"Curr Comput Aided Drug Des"},{"key":"9512_CR15","volume-title":"Neural networks in QSAR and drug design (Principles of QSAR and drug design)","author":"J Devillers","year":"1996","unstructured":"Devillers J (1996) Neural networks in QSAR and drug design (Principles of QSAR and drug design). Academic Press, London"},{"key":"9512_CR16","doi-asserted-by":"crossref","first-page":"1847","DOI":"10.1021\/ci7000633","volume":"47","author":"O Obrezanova","year":"2007","unstructured":"Obrezanova O, Csanyi G, Gola JM, Segall MD (2007) Gaussian processes: a method for automatic QSAR modelling of ADME properties. J Chem Inf Model 47:1847\u20131857","journal-title":"J Chem Inf Model"},{"key":"9512_CR17","doi-asserted-by":"crossref","unstructured":"Bolton E, Wang Y, Thiessen P, Bryant S (2008) PubChem: integrated platform of small molecules and biological activities. In: Annual reports in computational chemistry, vol 4. American Chemical Society, Washington DC, pp 217\u2013241","DOI":"10.1016\/S1574-1400(08)00012-1"},{"key":"9512_CR18","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1007\/s10822-009-9260-9","volume":"23","author":"WA Warr","year":"2009","unstructured":"Warr WA (2009) ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute outstation of the European Molecular Biology Laboratory (EMBL-EBI). Interview by Wendy A. Warr. J Comput Aided Mol Des 23:195\u2013198","journal-title":"J Comput Aided Mol Des"},{"key":"9512_CR19","doi-asserted-by":"crossref","first-page":"1234","DOI":"10.1021\/ci9000234","volume":"49","author":"PW Kenny","year":"2009","unstructured":"Kenny PW (2009) Hydrogen bonding, electrostatic potential, and molecular design. J Chem Inf Model 49:1234\u20131244","journal-title":"J Chem Inf Model"},{"key":"9512_CR20","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1124\/dmd.30.1.7","volume":"30","author":"JP Jones","year":"2002","unstructured":"Jones JP, Mysinger M, Korzekwa KR (2002) Computational models for cytochrome P450: a predictive electronic model for aromatic oxidation and hydrogen atom abstraction. Drug Metab Dispos 30:7\u201312","journal-title":"Drug Metab Dispos"},{"key":"9512_CR21","doi-asserted-by":"crossref","first-page":"1667","DOI":"10.1021\/ci2000488","volume":"51","author":"J Zaretzki","year":"2011","unstructured":"Zaretzki J, Bergeron C, Rydberg P, Huang T, Bennett KP, Breneman CM (2011) RS-predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4. J Chem Inf Model 51:1667\u20131689","journal-title":"J Chem Inf Model"},{"key":"9512_CR22","doi-asserted-by":"crossref","first-page":"084119","DOI":"10.1063\/1.1839852","volume":"122","author":"CK Skylaris","year":"2005","unstructured":"Skylaris CK, Haynes PD, Mostofi AA, Payne MC (2005) Introducing ONETEP: linear-scaling density functional simulations. J Chem Phys 122:084119","journal-title":"J Chem Phys"},{"key":"9512_CR23","doi-asserted-by":"crossref","first-page":"5141","DOI":"10.1021\/jm060190+","volume":"49","author":"L Heady","year":"2006","unstructured":"Heady L, Fernandez-Serra M, Mancera RL, Joyce S, Venkitaraman A, Artacho E, Skylaris CK, Ciacchi LC, Payne MC (2006) Novel structural features of CDK inhibition revealed by an ab initio computational method. J Med Chem 49:5141\u20135153","journal-title":"J Med Chem"},{"key":"9512_CR24","doi-asserted-by":"crossref","first-page":"136403","DOI":"10.1103\/PhysRevLett.104.136403","volume":"104","author":"AP Bartok","year":"2010","unstructured":"Bartok AP, Payne MC, Kondor R, Csanyi G (2010) Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons. Phys Rev Lett 104:136403","journal-title":"Phys Rev Lett"},{"key":"9512_CR25","first-page":"114","volume":"38","author":"GE Moore","year":"1965","unstructured":"Moore GE (1965) Cramming more components onto integrated circuits. Electronics 38:114\u2013117","journal-title":"Electronics"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-011-9512-3.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-011-9512-3\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-011-9512-3","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,6,20]],"date-time":"2019-06-20T18:43:00Z","timestamp":1561056180000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-011-9512-3"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,12,11]]},"references-count":25,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2012,1]]}},"alternative-id":["9512"],"URL":"https:\/\/doi.org\/10.1007\/s10822-011-9512-3","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,12,11]]}}}