{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,10]],"date-time":"2026-02-10T02:30:22Z","timestamp":1770690622731,"version":"3.49.0"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"3","license":[{"start":{"date-parts":[[2026,1,26]],"date-time":"2026-01-26T00:00:00Z","timestamp":1769385600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002428","name":"Austrian Science Fund","doi-asserted-by":"publisher","award":["W1224"],"award-info":[{"award-number":["W1224"]}],"id":[{"id":"10.13039\/501100002428","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006012","name":"Christian Doppler Forschungsgesellschaft","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100006012","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012416","name":"Bundesministerium f??r Digitalisierung und Wirtschaftsstandort","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100012416","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010132","name":"??sterreichische Nationalstiftung f??r Forschung, Technologie und Entwicklung","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100010132","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2026,2,9]]},"DOI":"10.1021\/acs.jcim.5c02705","type":"journal-article","created":{"date-parts":[[2026,1,26]],"date-time":"2026-01-26T17:55:42Z","timestamp":1769450142000},"page":"1604-1616","source":"Crossref","is-referenced-by-count":0,"title":["Binding Site Vectors Enable Mapping of Cytochrome P450 Functional Landscapes"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5030-2275","authenticated-orcid":true,"given":"Tea","family":"Kuvek","sequence":"first","affiliation":[{"name":"Institute for Molecular Modeling and Simulation, BOKU University, Muthgasse 18, 1190 Vienna, Austria"},{"name":"Christian Doppler Laboratory for Molecular Informatics in the Biosciences, BOKU University, Muthgasse 18, Vienna 1190, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zuzana","family":"Jandov\u00e1","sequence":"additional","affiliation":[{"name":"Boehringer Ingelheim International GmbH, Dr.-Boehringer-Gasse 5-11, 1121 Vienna, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3428-1384","authenticated-orcid":true,"given":"Klaus-Juergen","family":"Schleifer","sequence":"additional","affiliation":[{"name":"BASF SE, Carl-Bosch-Strasse 38, 67056 Ludwigshafen, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4232-2556","authenticated-orcid":true,"given":"Chris","family":"Oostenbrink","sequence":"additional","affiliation":[{"name":"Institute for Molecular Modeling and Simulation, BOKU University, Muthgasse 18, 1190 Vienna, Austria"},{"name":"Christian Doppler Laboratory for Molecular Informatics in the Biosciences, BOKU University, Muthgasse 18, Vienna 1190, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2026,1,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.5b00516"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b10836"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-024-00923-z"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-10-168"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btr550"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.3390\/ijms252111381"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ci300118x"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/srep33099"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.molp.2021.06.028"},{"key":"ref10\/cit10","unstructured":"Hartmann, R. W.; Frotscher, M.; Gr\u00fcn, G. L.; Hector, M.; Ledergerber, D.; Mitrenga, M.; Sergejew, T.; W\u00e4chter, G. A.\n                      Metabolism of Endobiotics and Therapeutic Aspects of P450 Inhibitors\n                      1997, pp 109\u2013116."},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/tx500444e"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.3390\/jox13030026"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1002\/pro.70057"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.RA119.009305"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.RA119.008860"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.100.022107"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/jm400288z"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005659"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkac1052"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-03819-2"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201707324"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M112.424895"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M511232200"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/nature10743"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jm300930n"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2011.12.014"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ct300156h"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","unstructured":"Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Interaction Models for Water in Relation to Protein Hydration. 1981, pp 331\u2013342.","DOI":"10.1007\/978-94-015-7658-1_21"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ct2003622"},{"key":"ref31\/cit31","unstructured":"Schr\u00f6dinger, L. DeLano W PyMOL."},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1126\/science.1136800"},{"key":"ref34\/cit34","first-page":"2825","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21787"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","unstructured":"Gowers, R.; Linke, M.; Barnoud, J.; Reddy, T.; Melo, M.; Seyler, S.; Doma\u0144ski, J.; Dotson, D.; Buchoux, S.; Kenney, I.\n                      MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations.\n                      2016, pp 98\u2013105.","DOI":"10.25080\/Majora-629e541a-00e"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0686-2"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3290"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.3390\/jox11030007"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.3109\/03602532.2015.1011658"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2016.05.006"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.3390\/genes13020302"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1081\/DMR-120001392"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.3390\/molecules22071143"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0603236103"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2336095100"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1186\/gb-2004-6-1-r2"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.cub.2023.01.057"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/j.tplants.2018.09.006"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.3389\/fpls.2020.00057"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrestox.9b00030"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq100"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1039\/C2DT31833D"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2020.08.002"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/tx5004062"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02705","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02705","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,9]],"date-time":"2026-02-09T09:12:23Z","timestamp":1770628343000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c02705"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,1,26]]},"references-count":55,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2026,2,9]]}},"alternative-id":["10.1021\/acs.jcim.5c02705"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c02705","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,1,26]]}}}