{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,19]],"date-time":"2026-03-19T18:21:53Z","timestamp":1773944513648,"version":"3.50.1"},"reference-count":108,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T00:00:00Z","timestamp":1747612800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T00:00:00Z","timestamp":1747612800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T00:00:00Z","timestamp":1747612800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R21GM148895"],"award-info":[{"award-number":["R21GM148895"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R44GM133270"],"award-info":[{"award-number":["R44GM133270"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,6,9]]},"DOI":"10.1021\/acs.jcim.5c00201","type":"journal-article","created":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T18:00:01Z","timestamp":1747677601000},"page":"5596-5611","source":"Crossref","is-referenced-by-count":3,"title":["Template-Based Docking Using Automated Maximum Common Substructure Identification with EnzyDock: Mechanistic and Inhibitor Docking"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0552-6434","authenticated-orcid":true,"given":"Renana","family":"Schwartz","sequence":"first","affiliation":[{"name":"Department of Chemistry, Israel National Institute of Energy Storage (INIES) and Institute for Nanotechnology & Advanced Materials","place":["Ramat-Gan, Israel"]},{"name":"Bar-Ilan University","place":["Ramat-Gan, Israel"]}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-4728-6329","authenticated-orcid":true,"given":"Amit","family":"Hadar-Volk","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Israel National Institute of Energy Storage (INIES) and Institute for Nanotechnology & Advanced Materials","place":["Ramat-Gan, Israel"]},{"name":"Bar-Ilan University","place":["Ramat-Gan, Israel"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0723-7839","authenticated-orcid":true,"given":"Kwangho","family":"Nam","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry and Division of Data Science","place":["Arlington, United States"]},{"name":"University of Texas at Arlington","place":["Arlington, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9231-0676","authenticated-orcid":true,"given":"Dan T.","family":"Major","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Israel National Institute of Energy Storage (INIES) and Institute for Nanotechnology & Advanced Materials","place":["Ramat-Gan, Israel"]},{"name":"Bar-Ilan University","place":["Ramat-Gan, Israel"]}]}],"member":"316","published-online":{"date-parts":[[2025,5,19]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/jp973084f"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23354"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4067"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/ja00124a002"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ja00214a001"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ja9621760"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/jm050436v"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ci400045v"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ci200274q"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10465"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/jm0105833"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(82)90153-X"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(91)80222-G"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/0958-1669(95)80107-3"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biophys.32.110601.142532"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340080302"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1007\/BF00124499"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/jm030644s"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/jm051256o"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21086"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2008.11.010"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-381270-4.00019-6"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0897"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jm050543p"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01176"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1612::AID-JCC7>3.0.CO;2-M"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1623::AID-JCC8>3.0.CO;2-L"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10306"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ci900073k"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24259"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-017-0050-5"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26759"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00366"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.4c04100"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/bs.mie.2024.02.006"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.8b00342"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20945"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c01691"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.0c09898"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(76)90311-9"},{"key":"ref46\/cit46","first-page":"231","volume-title":"Methods in Enzymology","volume":"699","author":"Torrence I. S.","year":"2024"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/bs.mie.2024.04.005"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-5-S1-O6"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1023\/A:1021271615909"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00769"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00725"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00785"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00564"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00417"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00697"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","unstructured":"Palermo, G.; Accordi, G.; Gadioli, D.; Vitali, E.; Silvano, C.; Guindani, B.; Ardagna, D.; Beccari, A. R.; Bonanni, D.; Talarico, C. Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: The Ligate Approach. In  Proceedings of the 20th ACM International Conference on Computing Frontiers, 2023; pp 272\u2013278.","DOI":"10.1145\/3587135.3592172"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c01271"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00830"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/jm00067a013"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00418"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/jm0499054"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00142"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00345-7"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1101\/2023.09.11.557138"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00143"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbac087"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c08853"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2021.05.018"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/ci500118s"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu626"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-0917-9"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01879"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00650"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-017-0049-y"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110605"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/jp0029109"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00322"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20587"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2014.952696"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.66"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.125.026001"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.2c03251"},{"key":"ref85\/cit85","unstructured":"Landrum, G. RDKit: Open-Source Cheminformatics. https:\/\/www.rdkit.org."},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.2116\/analsci.3.23"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1657"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.0c11348"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1039\/C8OB02758G"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b09089"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-06325-8"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00263"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202400743"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/ci2002318"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10321"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23317"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201411923"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c01005"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1107\/S1399004714005513"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1039\/C5OB01785H"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2014.03.010"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1016\/j.copbio.2020.06.002"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-019-0294-x"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-019-0052-y"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC06195F"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.1c04661"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC04978F"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1039\/D1CC03953A"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00201","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00201","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,9]],"date-time":"2025-06-09T08:10:53Z","timestamp":1749456653000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c00201"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5,19]]},"references-count":108,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2025,6,9]]}},"alternative-id":["10.1021\/acs.jcim.5c00201"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c00201","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,5,19]]}}}