{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,21]],"date-time":"2026-01-21T18:12:42Z","timestamp":1769019162935,"version":"3.49.0"},"reference-count":42,"publisher":"American Chemical Society (ACS)","issue":"10","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2015,10,26]]},"DOI":"10.1021\/acs.jcim.5b00259","type":"journal-article","created":{"date-parts":[[2015,9,25]],"date-time":"2015-09-25T20:10:10Z","timestamp":1443211810000},"page":"2154-2167","source":"Crossref","is-referenced-by-count":28,"title":["Toward Focusing Conformational Ensembles on Bioactive Conformations: A Molecular Mechanics\/Quantum Mechanics Study"],"prefix":"10.1021","volume":"55","author":[{"given":"Hannah H.","family":"Avgy-David","sequence":"first","affiliation":[{"name":"Department of Chemistry, Bar Ilan University, Ramat-Gan 52900, Israel"}]},{"given":"Hanoch","family":"Senderowitz","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Bar Ilan University, Ramat-Gan 52900, Israel"}]}],"member":"316","published-online":{"date-parts":[[2015,10,8]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/jm060763i"},{"key":"ref2\/cit2a","doi-asserted-by":"publisher","DOI":"10.1021\/ci200595n"},{"key":"ref2\/cit2b","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9166-3"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1107\/S0108768108005442"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2008.01.049"},{"key":"ref5\/cit5a","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.232"},{"key":"ref5\/cit5b","doi-asserted-by":"publisher","DOI":"10.1016\/j.tibs.2010.04.009"},{"key":"ref6\/cit6a","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0040262"},{"key":"ref6\/cit6b","doi-asserted-by":"publisher","DOI":"10.1038\/nrd2132"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2010.513711"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1042\/bj1010774"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ci900163t"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1023\/A:1016320106741"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/jm030563w"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/0968-0896(95)00031-B"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.96.18.9997"},{"key":"ref14\/cit14a","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444906016076"},{"key":"ref14\/cit14b","doi-asserted-by":"publisher","DOI":"10.2174\/092986709789057680"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21087"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ja9621760"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1000976"},{"key":"ref20\/cit20a","doi-asserted-by":"publisher","DOI":"10.1021\/ja00194a035"},{"key":"ref20\/cit20b","doi-asserted-by":"publisher","DOI":"10.1021\/ja952478m"},{"key":"ref21\/cit21","volume-title":"Discovery Studio Modeling Environment, Release 3.1","author":"Accelrys Software Inc."},{"key":"ref22\/cit22a","doi-asserted-by":"publisher","DOI":"10.1021\/ja00172a038"},{"key":"ref22\/cit22b","doi-asserted-by":"publisher","DOI":"10.1021\/jp961992r"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10272"},{"issue":"1","key":"ref24\/cit24","first-page":"35","volume":"3","author":"Polak E.","year":"1969","journal-title":"Revenue Francaise Informat. Recherche Operationelle, Serie Rouge"},{"key":"ref25\/cit25","volume-title":"Gaussian 09, Revision A.02","author":"Frisch M. J.","year":"2009"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(98)00553-3"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jo302156p"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-540-88458-3_60"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1109\/ICTAI.2004.50"},{"key":"ref31\/cit31","volume-title":"Machine Learning","author":"Mitchell T. M.","year":"1997"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ac00220a013"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/S0003-2670(00)82801-9"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ci7000956"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444910007493"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ci8001793"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5b00259","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T09:49:28Z","timestamp":1682416168000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5b00259"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,10,8]]},"references-count":42,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2015,10,26]]}},"alternative-id":["10.1021\/acs.jcim.5b00259"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5b00259","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,10,8]]}}}