{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,10]],"date-time":"2026-06-10T08:27:38Z","timestamp":1781080058373,"version":"3.54.1"},"reference-count":153,"publisher":"American Chemical Society (ACS)","issue":"1","license":[{"start":{"date-parts":[[2023,12,18]],"date-time":"2023-12-18T00:00:00Z","timestamp":1702857600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,12,18]],"date-time":"2023-12-18T00:00:00Z","timestamp":1702857600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,12,18]],"date-time":"2023-12-18T00:00:00Z","timestamp":1702857600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"name":"Data Science in Hamburg - Helmholtz Graduate School for the Structure of Matter","award":["HIDSS-0002"],"award-info":[{"award-number":["HIDSS-0002"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,1,8]]},"DOI":"10.1021\/acs.jcim.3c01573","type":"journal-article","created":{"date-parts":[[2023,12,18]],"date-time":"2023-12-18T14:55:45Z","timestamp":1702911345000},"page":"219-237","source":"Crossref","is-referenced-by-count":33,"title":["Redocking the PDB"],"prefix":"10.1021","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7051-8719","authenticated-orcid":true,"given":"Florian","family":"Flachsenberg","sequence":"first","affiliation":[{"name":"Universit\u00e4t Hamburg, ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1428-0042","authenticated-orcid":true,"given":"Christiane","family":"Ehrt","sequence":"additional","affiliation":[{"name":"Universit\u00e4t Hamburg, ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9304-8251","authenticated-orcid":true,"given":"Torben","family":"Gutermuth","sequence":"additional","affiliation":[{"name":"Universit\u00e4t Hamburg, ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9553-6531","authenticated-orcid":true,"given":"Matthias","family":"Rarey","sequence":"additional","affiliation":[{"name":"Universit\u00e4t Hamburg, ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,12,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-59745-177-2_19"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1007\/s12551-016-0247-1"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1007\/s40484-019-0172-y"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.2174\/1389450119666181022153016"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-822312-3.00001-1"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2018.10.001"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1080\/17460441.2016.1190706"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1111\/bph.13452"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-822312-3.00012-6"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0477"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1007\/BF00124464"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1023\/A:1007913026166"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1023\/A:1011115820450"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23905"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00203"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540150503"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0897"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10465"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20634"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1007\/s11721-007-0006-9"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ci800298z"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1003571"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00522-2"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.0c00229"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2202.05146"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2210.01776"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1101\/2022.06.06.495043"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01436"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1093\/comjnl\/7.4.308"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1093\/imamat\/6.1.76"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1093\/imamat\/6.3.222"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1093\/comjnl\/13.3.317"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1090\/S0025-5718-1970-0258249-6"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1090\/S0025-5718-1970-0274029-X"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1007\/BF01593790"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9626-2"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00582"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1023\/A:1016357811882"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00545"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/jm061277y"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-011-9531-0"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9547-0"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9575-9"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-011-9533-y"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9549-y"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9551-4"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9565-y"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9570-1"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP01555G"},{"key":"ref54\/cit54","unstructured":"Dimensions\nCitation Count Wang et al. https:\/\/app.dimensions.ai\/details\/publication\/pub.1051424760, accessed on 09\/16\/2023."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu626"},{"key":"ref56\/cit56","volume-title":"Drug Design Data Resource (D3R)","year":"2023"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9946-8"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-017-0088-4"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0180-4"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00289-y"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/jm9006966"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20497"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/ci300358c"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gki464"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1998.2401"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-13"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-6-12"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2012.06.011"},{"key":"ref71\/cit71","volume-title":"Schr\u00f6dinger Release 2023-3: Prime","year":"2023"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(02)00470-9"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10613"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1993.1626"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1110\/ps.9.9.1753"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1002\/cpbi.3"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9644-8"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1016\/S1074-5521(96)90164-7"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/ci700285e"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1142\/S0219633619500275"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/jm050543p"},{"key":"ref82\/cit82","volume-title":"Schr\u00f6dinger Release 2023-3","year":"2023"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3235"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3943"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01334"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2117-z"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00563-7"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2021.716466"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00712"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00704"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9103-5"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/ci9000212"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-014-9769-4"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01095"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26522"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx333"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkaa235"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkac305"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-15571-7"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1021\/ci100241y"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1021\/ci200454v"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00336"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1021\/ci200324e"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00100"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1039\/b801115j"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540120716"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btz115"},{"key":"ref108\/cit108","unstructured":"PDBe Cofactors. https:\/\/www.ebi.ac.uk\/pdbe\/api\/pdb\/compound\/cofactors, accessed on 03\/31\/2021."},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00069"},{"key":"ref110\/cit110","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1021\/ci500130e"},{"key":"ref112\/cit112","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty692"},{"key":"ref113\/cit113","doi-asserted-by":"publisher","DOI":"10.25080\/Majora-92bf1922-00a"},{"key":"ref114\/cit114","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.6408044"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1109\/MCSE.2007.55"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.5773480"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.21105\/joss.03021"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.7919297"},{"key":"ref119\/cit119","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-540-78246-9_38"},{"key":"ref120\/cit120","doi-asserted-by":"publisher","DOI":"10.1214\/ss\/1032280214"},{"key":"ref121\/cit121","doi-asserted-by":"publisher","DOI":"10.1021\/ci990307l"},{"key":"ref122\/cit122","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00391"},{"key":"ref123\/cit123","doi-asserted-by":"publisher","DOI":"10.1021\/jm300687e"},{"key":"ref124\/cit124","doi-asserted-by":"publisher","DOI":"10.1021\/ci010025x"},{"key":"ref125\/cit125","volume-title":"PDB File Format v3.3"},{"key":"ref126\/cit126","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu789"},{"key":"ref127\/cit127","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b02697"},{"key":"ref128\/cit128","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00769"},{"key":"ref129\/cit129","doi-asserted-by":"crossref","unstructured":"Yeh, J. I.; Kettering, R. D. Glycerol Kinase H232R with Glycerol. 2009; https:\/\/doi.org\/10.2210\/pdb3H3N\/pdb.","DOI":"10.2210\/pdb3h3n\/pdb"},{"key":"ref130\/cit130","doi-asserted-by":"publisher","DOI":"10.1021\/bi8009407"},{"key":"ref131\/cit131","doi-asserted-by":"crossref","unstructured":"Li, H.; Hallows, W. A.; Punzi, J. S.; Pankiewicz, K. W.; Watanabe, K. A.; Goldstein, B. M. Crystallographic Studies of Isosteric NAD Analogues Bound to Alcohol Dehydrogenase: Specificity and Substrate Binding in Two Ternary Complexes. 1993; https:\/\/doi.org\/10.2210\/pdb1adc\/pdb.","DOI":"10.1021\/bi00205a009"},{"key":"ref132\/cit132","doi-asserted-by":"publisher","DOI":"10.1021\/bi00205a009"},{"key":"ref133\/cit133","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9833-8"},{"key":"ref134\/cit134","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkz990"},{"key":"ref135\/cit135","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444904013253"},{"key":"ref136\/cit136","doi-asserted-by":"publisher","DOI":"10.1107\/S1744309112044387"},{"key":"ref137\/cit137","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444998012645"},{"key":"ref138\/cit138","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.7579502"},{"key":"ref139\/cit139","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-011-1140-2"},{"key":"ref140\/cit140","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiolchem.2018.10.001"},{"key":"ref141\/cit141","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2004.10.003"},{"key":"ref142\/cit142","doi-asserted-by":"publisher","DOI":"10.1021\/ja983319g"},{"key":"ref143\/cit143","doi-asserted-by":"publisher","DOI":"10.1021\/ci1000407"},{"key":"ref144\/cit144","doi-asserted-by":"publisher","DOI":"10.1021\/jm200558u"},{"key":"ref145\/cit145","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00556"},{"key":"ref146\/cit146","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.3c00134"},{"key":"ref147\/cit147","doi-asserted-by":"publisher","DOI":"10.37236\/1294"},{"key":"ref148\/cit148","doi-asserted-by":"publisher","DOI":"10.1017\/qrd.2022.18"},{"key":"ref149\/cit149","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2019.115143"},{"key":"ref150\/cit150","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00588"},{"key":"ref151\/cit151","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3784"},{"key":"ref152\/cit152","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00598"},{"key":"ref153\/cit153","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00155"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01573","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01573","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,1,8]],"date-time":"2024-01-08T09:12:49Z","timestamp":1704705169000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c01573"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,12,18]]},"references-count":153,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2024,1,8]]}},"alternative-id":["10.1021\/acs.jcim.3c01573"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c01573","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,12,18]]}}}