{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,1,30]],"date-time":"2025-01-30T06:03:27Z","timestamp":1738217007552,"version":"3.34.0"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"4","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2008,4,1]]},"DOI":"10.1021\/ci700439z","type":"journal-article","created":{"date-parts":[[2008,4,10]],"date-time":"2008-04-10T05:01:14Z","timestamp":1207803674000},"page":"817-830","source":"Crossref","is-referenced-by-count":6,"title":["Exploiting Structure\u2013Activity Relationships in Docking"],"prefix":"10.1021","volume":"48","author":[{"given":"David C.","family":"Sullivan","sequence":"first","affiliation":[{"name":"Department of Computer Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, 4560 Horton Street, Emeryville, California 94608"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Eric J.","family":"Martin","sequence":"additional","affiliation":[{"name":"Department of Computer Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, 4560 Horton Street, Emeryville, California 94608"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2008,4,10]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/0022-2836(82)90153-X","volume":"161","author":"Kuntz I. D.","year":"1982","journal-title":"J. Mol. Biol."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","volume":"49","author":"Warren G. L.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"401","DOI":"10.1021\/ci0503255","volume":"46","author":"Chen H.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1002\/prot.20088","volume":"56","author":"Perola E.","year":"2004","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1023\/A:1008137707965","volume":"14","author":"Ha S.","year":"2000","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"4759","DOI":"10.1021\/jm001044l","volume":"43","author":"Bissantz C.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1016\/S1093-3263(03)00124-4","volume":"22","author":"Good A. C.","year":"2003","journal-title":"J. Mol. Graphics Modell."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"1175","DOI":"10.1002\/(SICI)1096-987X(19970715)18:9<1175::AID-JCC6>3.0.CO;2-O","volume":"18","author":"Ewing T. J. A.","year":"1997","journal-title":"J. Comput. Chem."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"4953","DOI":"10.1021\/jm00026a001","volume":"38","author":"Ajay; Murcko M. A.","year":"1995","journal-title":"J. Med. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"3049","DOI":"10.1021\/jm960290n","volume":"39","author":"Patterson D. E.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"4350","DOI":"10.1021\/jm020155c","volume":"45","author":"Martin Y. C.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1023\/A:1027221424359","volume":"9","author":"Kubinyi H.","year":"1998","journal-title":"Perspect. Drug Discovery"},{"key":"ref13\/cit13","first-page":"329","volume":"8","author":"Walters W. P.","year":"2005","journal-title":"Curr. Opin. Drug Discovery Dev."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1616","DOI":"10.1021\/ja01062a035","volume":"86","author":"Hansch C.","year":"1964","journal-title":"J. Am. Chem. Soc."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1066","DOI":"10.1021\/jm00280a017","volume":"15","author":"Topliss J. G.","year":"1972","journal-title":"J. Med. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1002\/(SICI)1098-1128(199601)16:1<3::AID-MED1>3.0.CO;2-6","volume":"16","author":"Bohacek R. S.","year":"1996","journal-title":"Med. Res. Rev."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1111\/j.2517-6161.1974.tb00994.x","volume":"36","author":"Stone M.","year":"1974","journal-title":"J. Royal Stat. Soc. Ser. B"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1080\/01621459.1979.10481632","volume":"74","author":"Geisser S.","year":"1979","journal-title":"J. Am. Stat. Assoc."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1021\/ci050374h","volume":"46","author":"Glick M.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"2743","DOI":"10.1021\/jm030363k","volume":"47","author":"Klon A. E.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"7477","DOI":"10.1021\/jm0501026","volume":"48","author":"Krumrine J. R.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"2887","DOI":"10.1021\/jm9602928","volume":"39","author":"Bemis G. W.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1093\/bioinformatics\/18.1.130","volume":"18","author":"Chen X.","year":"2002","journal-title":"Bioinformatics"},{"key":"ref24\/cit24","first-page":"391","volume-title":"Multivariate Analysis","author":"Wold H.","year":"1966"},{"key":"ref25\/cit25","unstructured":"Pipeline Pilot,version 6.0; Scitegic: San Diego, CA, 2006."},{"key":"ref26\/cit26","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":"ref27\/cit27","unstructured":"DockIt,version 1.5; Metaphorics LLC: Santa Fe, NM, 2001."},{"key":"ref28\/cit28","unstructured":"Magnet,version 1; Metaphorics LLC: Santa Fe, NM, 2001."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1016\/j.bbapap.2003.11.028","volume":"1697","author":"Vieth M.","year":"2004","journal-title":"Biochim. Biophys. Acta, Proteins Proteomics"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"235","DOI":"10.2174\/1389557043487367","volume":"4","author":"ter Haar E.","year":"2004","journal-title":"Mini-Rev. Med. Chem."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1023\/A:1007907728892","volume":"11","author":"McMartin C.","year":"1997","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","unstructured":"Martin, E. J. ; Sullivan, D. C. Pre-docking into a Universal Ensemble Kinase Receptor for 3D activity prediction, very quickly, without a crystal structureJ. Chem. Inf. Model.2008, accepted for publication.","DOI":"10.1021\/ci700455u"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1016\/1074-5521(95)90050-0","volume":"2","author":"Gehlhaar D. K.","year":"1995","journal-title":"Chem. Biol."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"791","DOI":"10.1021\/jm980536j","volume":"42","author":"Muegge I.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"483","DOI":"10.1007\/s10822-005-9002-6","volume":"19","author":"Yoon S.","year":"2005","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1021\/ci00023a009","volume":"35","author":"Taylor R.","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1162","DOI":"10.1002\/qsar.200610091","volume":"25","author":"Schneider G.","year":"2006","journal-title":"QSAR Comb. Sci."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1177\/108705719800300203","volume":"3","author":"Teig S. L.","year":"1998","journal-title":"J. Biomol. Screening"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1021\/cc9800024","volume":"1","author":"Martin E. J.","year":"1999","journal-title":"J. Comb. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"19-","DOI":"10.2174\/156802606775193347","volume":"6","author":"Miller J. L.","year":"2006","journal-title":"Curr. Top. Med. Chem."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"606","DOI":"10.1021\/ac50012a026","volume":"49","author":"Malinowski E. R.","year":"1977","journal-title":"Anal. Chem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci700439z","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,29]],"date-time":"2025-01-29T16:02:18Z","timestamp":1738166538000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci700439z"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,4,1]]},"references-count":41,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2008,4,1]]}},"alternative-id":["10.1021\/ci700439z"],"URL":"https:\/\/doi.org\/10.1021\/ci700439z","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2008,4,1]]}}}