{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T16:42:35Z","timestamp":1790959355358,"version":"4.1.0"},"reference-count":52,"publisher":"American Chemical Society (ACS)","issue":"4","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2011,4,25]]},"DOI":"10.1021\/ci100223t","type":"journal-article","created":{"date-parts":[[2011,3,18]],"date-time":"2011-03-18T12:28:17Z","timestamp":1300451297000},"page":"760-776","source":"Crossref","is-referenced-by-count":29,"title":["Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress"],"prefix":"10.1021","volume":"51","author":[{"given":"Alessio","family":"Andronico","sequence":"first","affiliation":[{"name":"School of Information and Computer Sciences, Institute for Genomics and Bioinformatics and \u2021Department of Biological Chemistry, University of California, Irvine, Irvine, California 92697-3435, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arlo","family":"Randall","sequence":"additional","affiliation":[{"name":"School of Information and Computer Sciences, Institute for Genomics and Bioinformatics and \u2021Department of Biological Chemistry, University of California, Irvine, Irvine, California 92697-3435, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ryan W.","family":"Benz","sequence":"additional","affiliation":[{"name":"School of Information and Computer Sciences, Institute for Genomics and Bioinformatics and \u2021Department of Biological Chemistry, University of California, Irvine, Irvine, California 92697-3435, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pierre","family":"Baldi","sequence":"additional","affiliation":[{"name":"School of Information and Computer Sciences, Institute for Genomics and Bioinformatics and \u2021Department of Biological Chemistry, University of California, Irvine, Irvine, California 92697-3435, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2011,3,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"Irwin J. J.","year":"2005","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"4133","DOI":"10.1093\/bioinformatics\/bti683","volume":"21","author":"Chen J.","year":"2005","journal-title":"Bioinformatics"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"2348","DOI":"10.1093\/bioinformatics\/btm341","volume":"23","author":"Chen J.","year":"2007","journal-title":"Bioinformatics"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"W623","DOI":"10.1093\/nar\/gkp456","volume":"37","author":"Wang Y.","year":"2009","journal-title":"Nucleic Acids Res."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1007\/BF00124349","volume":"8","author":"Lauri G.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"879","DOI":"10.1107\/S090744490200358X","volume":"58","author":"Taylor R.","year":"2002","journal-title":"Acta Crystallogr., Sect. D: Biol. Crystallogr."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"824","DOI":"10.1038\/nature03192","volume":"432","author":"Dobson C. M.","year":"2004","journal-title":"Nature"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58","author":"Allen F.","year":"2002","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"407","DOI":"10.1107\/S0108768102004895","volume":"58","author":"Allen F.","year":"2002","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"2567","DOI":"10.1021\/cr00023a012","volume":"93","author":"Sadowski J.","year":"1993","journal-title":"Chem. Rev."},{"key":"ref11\/cit11","unstructured":"Frisch, M. J.Gaussian 03, Revision C.02.Gaussian, Inc.,Wallingford, CT, 2004."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"Brooks B.","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1006\/jcph.1999.6201","volume":"151","author":"Kal\u00e9 L.","year":"1999","journal-title":"J. Comput. Phys."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1668","DOI":"10.1002\/jcc.20290","volume":"26","author":"Case D.","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref15\/cit15","first-page":"1000","volume":"34","author":"Sadowski J.","year":"1994","journal-title":"J. Chem. Inf. Model."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman H. M.","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1006\/jmbi.1997.0959","volume":"268","author":"Simons K.","year":"1997","journal-title":"J. Mol. Biol."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"524","DOI":"10.1002\/prot.10529","volume":"53","author":"Chivian D.","year":"2003","journal-title":"Proteins"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1145","DOI":"10.1016\/S0006-3495(03)74551-2","volume":"85","author":"Zhang Y.","year":"2003","journal-title":"Biophys. J."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"D668","DOI":"10.1093\/nar\/gkj067","volume":"34","author":"Wishart D.","year":"2006","journal-title":"Nucleic Acids Res."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"D901","DOI":"10.1093\/nar\/gkm958","volume":"36","author":"Wishart D.","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"1761","DOI":"10.1016\/j.jorganchem.2005.12.033","volume":"691","author":"Tabassum S.","year":"2006","journal-title":"J. Organomet. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"9046","DOI":"10.1002\/chem.200801032","volume":"14","author":"Berger I.","year":"2008","journal-title":"Chem.\u2212Eur. J."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0010-4655(95)00041-D","volume":"91","author":"Pearlman D.","year":"1995","journal-title":"Comput. Phys. Commun."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1016\/0021-9991(78)90081-5","volume":"26","author":"Crippen G. M.","year":"1978","journal-title":"J. Comput. Phys."},{"key":"ref26\/cit26","volume-title":"Distance Geometry and Molecular Conformations","author":"Crippen G. M.","year":"1988"},{"key":"ref27\/cit27","first-page":"1","volume":"2","author":"Pearlman R.","year":"1987","journal-title":"Chem. Des. Auto. News"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1007\/s002160050534","volume":"359","author":"Gasteiger J.","year":"1997","journal-title":"Fresenius J. Anal. Chem."},{"key":"ref29\/cit29","first-page":"1186","volume":"43","author":"Xu H.","year":"2003","journal-title":"J. Chem. Inf. Model."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"W568","DOI":"10.1093\/nar\/gkm289","volume":"35","author":"Leite T. B.","year":"2007","journal-title":"Nucleic Acids Res."},{"key":"ref31\/cit31","unstructured":"Pearlman, R. S.In3-D QSAR in Drug Design;Kubinyi, H., Ed.ESCOM:Leiden, 1993; pp41\u221279."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"D5","DOI":"10.1093\/nar\/gkp967","volume":"38","author":"Sayers E.","year":"2010","journal-title":"Nucleic Acids Res."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"991","DOI":"10.1021\/ci050400b","volume":"46","author":"Guha R.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"15869","DOI":"10.1073\/pnas.242424399","volume":"99","author":"Agrafiotis D. K.","year":"2002","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","DOI":"10.1002\/3527601643","volume-title":"Chemoinformatics: A Textbook","author":"Gasteiger J.","year":"2003"},{"key":"ref36\/cit36","volume-title":"An Introduction to Chemoinformatics","author":"Leach A. R.","year":"2005"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1021\/ci00057a005","volume":"28","author":"Weininger D.","year":"1988","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1021\/ci00062a008","volume":"29","author":"Weininger D.","year":"1989","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"237","DOI":"10.1021\/ci00067a005","volume":"30","author":"Weininger D.","year":"1990","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"D5","DOI":"10.1093\/nar\/gkl1031","volume":"35","author":"Wheeler D.","year":"2007","journal-title":"Nucleic Acids Res."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"1219","DOI":"10.1261\/rna.1563609","volume":"15","author":"Lang P.","year":"2009","journal-title":"RNA"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"2098","DOI":"10.1021\/ci700200n","volume":"47","author":"Baldi P.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","volume":"50","author":"Rogers D.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1007\/s00216-005-0065-y","volume":"384","author":"Gasteiger J.","year":"2006","journal-title":"Anal. Bioanal. Chem."},{"key":"ref45\/cit45","unstructured":"Crabtree, R. H.The Organometallic Chemistry of the Transition Metals;Wiley:New York, 1988; pp32\u221233."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"1138","DOI":"10.1021\/ci700353m","volume":"48","author":"Benz R. W.","year":"2008","journal-title":"J. Chem. Inf. Model"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"754","DOI":"10.1021\/ci000464g","volume":"41","author":"Feuston B.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1021\/j100785a001","volume":"68","author":"Bondi A.","year":"1964","journal-title":"J. Phys. Chem."},{"key":"ref49\/cit49","unstructured":"Sadowski, J.InMolecular Drug Properties: Measurement and Prediction;Mannhold, R., Ed.Wiley-VCH Verlag GmbH & Co. KGaA:Weinheim, Germany, 2008; pp157\u2212181."},{"key":"ref50\/cit50","first-page":"141","volume":"291","author":"Wipke W.","year":"1989","journal-title":"Prog. Clin. Biol. Res."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"2832","DOI":"10.1039\/b801115j","volume":"21","author":"Cordero B.","year":"2008","journal-title":"Dalton Trans."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P","volume":"17","author":"Halgren T.","year":"1996","journal-title":"J. Comput. Chem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci100223t","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,5]],"date-time":"2023-04-05T10:43:45Z","timestamp":1680691425000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci100223t"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,3,18]]},"references-count":52,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2011,4,25]]}},"alternative-id":["10.1021\/ci100223t"],"URL":"https:\/\/doi.org\/10.1021\/ci100223t","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,3,18]]}}}