{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T23:56:41Z","timestamp":1773187001457,"version":"3.50.1"},"reference-count":56,"publisher":"American Chemical Society (ACS)","issue":"22","license":[{"start":{"date-parts":[[2022,11,9]],"date-time":"2022-11-09T00:00:00Z","timestamp":1667952000000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/T022167\/1"],"award-info":[{"award-number":["EP\/T022167\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["MR\/T019654\/1"],"award-info":[{"award-number":["MR\/T019654\/1"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["R01GM132386"],"award-info":[{"award-number":["R01GM132386"]}],"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":[[2022,11,28]]},"DOI":"10.1021\/acs.jcim.2c01153","type":"journal-article","created":{"date-parts":[[2022,11,9]],"date-time":"2022-11-09T14:47:00Z","timestamp":1668005220000},"page":"5622-5633","source":"Crossref","is-referenced-by-count":45,"title":["Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale"],"prefix":"10.1021","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8694-7200","authenticated-orcid":true,"given":"Joshua T.","family":"Horton","sequence":"first","affiliation":[{"name":"School of Natural and Environmental Sciences, Newcastle University, Newcastle upon TyneNE1 7RU, United Kingdom"}]},{"given":"Simon","family":"Boothroyd","sequence":"additional","affiliation":[{"name":"Boothroyd Scientific Consulting Ltd., 71-75 Shelton Street, LondonWC2H 9JQ, Greater London, United Kingdom"}]},{"given":"Jeffrey","family":"Wagner","sequence":"additional","affiliation":[{"name":"The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States"}]},{"given":"Joshua A.","family":"Mitchell","sequence":"additional","affiliation":[{"name":"The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States"}]},{"given":"Trevor","family":"Gokey","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of California, Irvine, California92697, United States"}]},{"given":"David L.","family":"Dotson","sequence":"additional","affiliation":[{"name":"The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States"}]},{"given":"Pavan Kumar","family":"Behara","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States"}]},{"given":"Venkata Krishnan","family":"Ramaswamy","sequence":"additional","affiliation":[{"name":"Cresset, New Cambridge House, Bassingbourn Road, LitlingtonSG8 0SS, Cambridgeshire, United Kingdom"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5131-7583","authenticated-orcid":true,"given":"Mark","family":"Mackey","sequence":"additional","affiliation":[{"name":"Cresset, New Cambridge House, Bassingbourn Road, LitlingtonSG8 0SS, Cambridgeshire, United Kingdom"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0542-119X","authenticated-orcid":true,"given":"John D.","family":"Chodera","sequence":"additional","affiliation":[{"name":"Computational & Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York10065, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1721-0330","authenticated-orcid":true,"given":"Jamshed","family":"Anwar","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Lancaster University, LancasterLA1 4YW, United Kingdom"}]},{"given":"David L.","family":"Mobley","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of California, Irvine, California92697, United States"},{"name":"Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2933-0719","authenticated-orcid":true,"given":"Daniel J.","family":"Cole","sequence":"additional","affiliation":[{"name":"School of Natural and Environmental Sciences, Newcastle University, Newcastle upon TyneNE1 7RU, United Kingdom"}]}],"member":"316","published-online":{"date-parts":[[2022,11,9]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00042"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0111-4"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0134-x"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01026"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.5214478"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP00215E"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00491"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b00272"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00571"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00564"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00900"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00640"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.12688\/f1000research.27141.1"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0192974"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1101\/2020.08.27.270934"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00767"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP02864F"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01444"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23775"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00195"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ct700113h"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00306"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01168"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.0c10845"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00121"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1039\/C6SC05720A"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1493"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00439"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1063\/5.0059356"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1491"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.8304578.v1"},{"key":"ref33\/cit33","unstructured":"RDKit: Open-source cheminformatics\n                      ; Zenoda. https:\/\/www.rdkit.org\/, 2021."},{"key":"ref34\/cit34","unstructured":"OpenEye Toolkits\n2021.1.1 \u2500 Toolkits - Python\n                      . https:\/\/docs.eyesopen.com\/toolkits\/python\/index.html."},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1063\/5.0009232"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.4952956"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0068-4"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jz500737m"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c01288"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC03754C"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ci100031x"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1139\/v92-079"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1063\/5.0006002"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1063\/5.0061990"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01346"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23804"},{"key":"ref52\/ref52_1","doi-asserted-by":"publisher","DOI":"10.33011\/livecoms.4.1.1497"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.5485849"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.1c00426"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00614"},{"key":"ref56\/cit56","unstructured":"Cresset\nFlare\n                      . https:\/\/www.cresset-group.com\/software\/flare\/."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01153","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01153","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T06:33:47Z","timestamp":1682404427000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c01153"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,11,9]]},"references-count":56,"journal-issue":{"issue":"22","published-print":{"date-parts":[[2022,11,28]]}},"alternative-id":["10.1021\/acs.jcim.2c01153"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c01153","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2022-6h628","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,11,9]]}}}