{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,13]],"date-time":"2026-05-13T00:44:29Z","timestamp":1778633069891,"version":"3.51.4"},"reference-count":61,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2021,1,26]],"date-time":"2021-01-26T00:00:00Z","timestamp":1611619200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccbyncnd_termsofuse.html"}],"funder":[{"DOI":"10.13039\/100000062","name":"National Institute of Diabetes and Digestive and Kidney Diseases","doi-asserted-by":"publisher","award":["F30DK118774"],"award-info":[{"award-number":["F30DK118774"]}],"id":[{"id":"10.13039\/100000062","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["R01DA046138"],"award-info":[{"award-number":["R01DA046138"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["R01GM080403"],"award-info":[{"award-number":["R01GM080403"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,2,22]]},"DOI":"10.1021\/acs.jcim.0c01001","type":"journal-article","created":{"date-parts":[[2021,1,26]],"date-time":"2021-01-26T15:12:04Z","timestamp":1611673924000},"page":"603-620","source":"Crossref","is-referenced-by-count":38,"title":["General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore Maps"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5296-087X","authenticated-orcid":true,"given":"Benjamin P.","family":"Brown","sequence":"first","affiliation":[{"name":"Chemical and Physical Biology Program, Medical Scientist Training Program, Center for Structural Biology, Vanderbilt University, Nashville, Tennessee 37232, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jeffrey","family":"Mendenhall","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Center for Structural Biology, Vanderbilt University, Nashville, Tennessee 37232, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alexander R.","family":"Geanes","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Center for Structural Biology, Vanderbilt University, Nashville, Tennessee 37232, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jens","family":"Meiler","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Center for Structural Biology, Vanderbilt University, Nashville, Tennessee 37232, United States"},{"name":"Departments of Pharmacology and Biomedical Informatics, Vanderbilt University, Nashville, Tennessee 37212, United States"},{"name":"Institute for Drug Discovery, Leipzig University Medical School, Leipzig SAC 04103, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2021,1,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.3762\/bjoc.12.267"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1124\/pr.112.007336"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","unstructured":"Butkiewicz, M.; Mueller, R.; Selic, D.; Dawson, E.; Meiler, J. In  Application of Machine Learning Approaches on Quantitative Structure Activity Relationships, IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology, 2009.","DOI":"10.1109\/CIBCB.2009.4925736"},{"key":"ref4\/cit4","unstructured":"Dahl, G. E. Multi-Task Neural Networks for Qsar Predictions. 2014, arXiv:1406.1231. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1406.1231."},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9895-2"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ci7002945"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ci800009u"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ci034160g"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2016.07.071"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2010.07.061"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/cn9000389"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200330837"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","unstructured":"Lowe, E. W.; Butkiewicz, M.; Woetzel, N.; Meiler, J. In  Gpu-Accelerated Machine Learning Techniques Enable Qsar Modeling of Large Hts Data, 2012 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB), San Diego, CA, 2012; pp 314\u2013320.","DOI":"10.1109\/CIBCB.2012.6217246"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9893-9"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.3390\/molecules17089971"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01140"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.21767\/2470-6973.100022"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.3390\/molecules18010735"},{"key":"ref19\/cit19","first-page":"201","volume-title":"Methods and Protocols","author":"Wang L.","year":"2019"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-019-00223-x"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00545"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00055"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP07623A"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2027-0"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0132508"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq112"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24667"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00355"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00740"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00650"},{"key":"ref33\/cit33","unstructured":"Wallach, I.; Dzamba, M.; Heifets, A. Atomnet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-Based Drug Discovery. 2015, arXiv:1510.02855. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1510.02855."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.aca.2012.11.002"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ci300004n"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ci800151m"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9160-9"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.3390\/molecules23112756"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemolab.2015.04.013"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ci500172z"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00712"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1007507"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/S0924-2031(99)00014-4"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00020"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00645"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2020.00069"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0220113"},{"key":"ref48\/cit48","volume-title":"Practical Machine Learning Tools and Techniques","author":"Witten I. H.","year":"2016","edition":"4"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","unstructured":"Niculescu-Mizil, A.; Caruana, R. In  Predicting Good Probabilities with Supervised Learning, ICML\u201905, 2005.","DOI":"10.1145\/1102351.1102430"},{"key":"ref50\/cit50","unstructured":"Zadrozny, B.; Elkan, C. In  KDD \u201802, Proceedings of the Eighth ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, Edmonton, Alberta, Canada; Association for Computing Machinery, 2002; pp 694\u2013699."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10465"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/jm020406h"},{"key":"ref53\/cit53","unstructured":"CCG Molecular Operating Environment (MOE), version\n2007.09; Chemical Computing Group (CCG): Montreal, Quebec, 2007."},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b00365"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00140"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ct500864r"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.7b02059"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21086"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0240450"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu626"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.3390\/molecules17054791"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c01001","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c01001","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T10:46:46Z","timestamp":1682592406000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c01001"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,1,26]]},"references-count":61,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2021,2,22]]}},"alternative-id":["10.1021\/acs.jcim.0c01001"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c01001","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,1,26]]}}}