{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,14]],"date-time":"2025-10-14T00:24:19Z","timestamp":1760401459353,"version":"build-2065373602"},"reference-count":77,"publisher":"American Chemical Society (ACS)","issue":"19","license":[{"start":{"date-parts":[[2025,9,18]],"date-time":"2025-09-18T00:00:00Z","timestamp":1758153600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,9,18]],"date-time":"2025-09-18T00:00:00Z","timestamp":1758153600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,9,18]],"date-time":"2025-09-18T00:00:00Z","timestamp":1758153600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"name":"Warshel Institute for Computational Biology","award":["C10120180043","LGKCSDPT2024001"],"award-info":[{"award-number":["C10120180043","LGKCSDPT2024001"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,10,13]]},"DOI":"10.1021\/acs.jcim.5c01192","type":"journal-article","created":{"date-parts":[[2025,9,18]],"date-time":"2025-09-18T16:32:13Z","timestamp":1758213133000},"page":"9947-9961","source":"Crossref","is-referenced-by-count":0,"title":["Deep Learning Models for Predicting Human Cytochrome P450 Inhibition and Induction"],"prefix":"10.1021","volume":"65","author":[{"given":"Zhaodi","family":"Xiao","sequence":"first","affiliation":[{"name":"School of Medicine, and Warshel Institute for Computational Biology","place":["Shenzhen, P. R. China"]},{"name":"The Chinese University of Hong Kong","place":["Shenzhen, P. R. China"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8239-3471","authenticated-orcid":true,"given":"Hajime","family":"Hirao","sequence":"additional","affiliation":[{"name":"School of Medicine, and Warshel Institute for Computational Biology","place":["Shenzhen, P. R. China"]},{"name":"The Chinese University of Hong Kong","place":["Shenzhen, P. R. China"]}]}],"member":"316","published-online":{"date-parts":[[2025,9,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/bmb.2006.49403402066"},{"issue":"3","key":"ref2\/cit2","first-page":"391","volume":"76","author":"Lynch T.","year":"2007","journal-title":"Am. Fam. Physician."},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics12090846"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1080\/004982598238886"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/bdd.2212"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.3390\/biom14010099"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.trechm.2025.05.002"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.dmpk.2019.11.006"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01396"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2023.1099093"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.8b00110"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1039\/C8RA06311G"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1124\/dmd.108.023507"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01516"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/jat.4601"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2021.116388"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1007\/s00204-024-03756-9"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1007\/s13205-022-03165-8"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2021.670862"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1007\/s40264-024-01415-7"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1124\/dmd.32.6.626"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/jat.1720"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1124\/dmd.29.5.748"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1177\/1087057106295897"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jafc.2c00237"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1038\/nbt.1581"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/rcm.290"},{"key":"ref28\/cit28","unstructured":"Campbell, R. M.; Dymshitz, J.; Eastwood, B. J.; Emkey, R.; Greenen, D. P.; Heerding, J. M.; Johnson, D.; Large, T. H.; Littlejohn, T.; Montrose, C.; Nutter, S.E.; Sawyer, B. D.; Sigmund, S. K.; Smith, M.; Weidner, J. R.; Zink, R. W. Data Standardization for Results Management NCATS 2017."},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.toxrep.2018.08.017"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pharmtox.42.111901.111051"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1124\/dmd.29.5.615"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1080\/00498250600861827"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrestox.6b00227"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2013.01.011"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ci300336v"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-019-3118-5"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.2174\/156802612804910331"},{"key":"ref38\/cit38","unstructured":"National Center for Biotechnology Information.  PubChem. Bioassay Record for AID 1851, Cytochrome\npanel\nassay with activity outcomes. National Center\nfor Advancing Translational Sciences (NCATS), https:\/\/pubchem.ncbi.nlm.nih.gov\/bioassay\/1851 (accessed May 7, 2025)."},{"key":"ref39\/cit39","unstructured":"National Center for Biotechnology Information.  PubChem. Bioassay Record for AID 410, P450-CYP1A2. https:\/\/pubchem.ncbi.nlm.nih.gov\/bioassay\/410 (accessed May 7, 2025)."},{"key":"ref40\/cit40","unstructured":"National Center for Biotechnology Information.  PubChem. Bioassay Record for AID 883, qHTS Assay for Inhibitors\nand Substrates of Cytochrome P450 3A4. National\nCenter for Advancing Translational Sciences (NCATS), https:\/\/pubchem.ncbi.nlm.nih.gov\/bioassay\/883 (accessed May 7, 2025)."},{"key":"ref41\/cit41","unstructured":"National Center for Biotechnology Information.  PubChem. Bioassay Record for AID 899, qHTS Assay for Inhibitors\nand Substrates of Cytochrome P450 2C19. National\nCenter for Advancing Translational Sciences (NCATS), https:\/\/pubchem.ncbi.nlm.nih.gov\/bioassay\/899 (accessed May 7, 2025)."},{"key":"ref42\/cit42","unstructured":"National Center for Biotechnology Information.  PubChem. Bioassay Record for AID 891, qHTS Assay for Inhibitors\nand Substrates of Cytochrome P450 2D6. https:\/\/pubchem.ncbi.nlm.nih.gov\/bioassay\/891 (accessed May 7, 2025)."},{"key":"ref43\/cit43","unstructured":"National Center for Biotechnology Information.  PubChem. Bioassay Record for AID 884, qHTS Assay for Inhibitors\nand Substrates of Cytochrome P450 3A4. https:\/\/pubchem.ncbi.nlm.nih.gov\/bioassay\/884 (accessed May 7, 2025)."},{"key":"ref44\/cit44","unstructured":"National Center for Biotechnology Information.  PubChem. Bioassay Record for AID 885, qHTS Assay for Inhibitors\nand Substrates of Cytochrome P450 2D6. https:\/\/pubchem.ncbi.nlm.nih.gov\/bioassay\/885 (accessed May 7, 2025)."},{"key":"ref45\/cit45","unstructured":"P450-GloTM Assays: Instructions for Use\nof Products V8321, V8322, V8421, V8422, V8751, V8752, V8761, V8762,\nV8771, V8772, V8781, V8782, V8791, V8792, V8801, V8802, V8811, V8812,\nV8881, V8882, V8891, V8892, V8901, V8902, V8911, V8912, V9001 and\nV9002; Promega Corporation, Madison, WI, 2016. www.promega.com\/protocols\/."},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/ci200028n"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1177\/0091270004270642"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0604348103"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00456-1"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21707"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.45.8.1288"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/wics.101"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/0165-1684(94)90029-9"},{"key":"ref54\/cit54","unstructured":"Lee, D.; Seung, H. S. Algorithms for Non-Negative Matrix Factorization NIPS 2000; Vol. 13."},{"key":"ref55\/cit55","unstructured":"Abdi, H.Metric Multidimensional Scaling (MDS): Analyzing Distance Matrices Encyclopedia of Measurement and Statistics 2007, pp 1\u201313."},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.11591\/ijeecs.v14.i3.pp1552-1563"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1613\/jair.953"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1613\/jair.1.11192"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-14-106"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0069-3"},{"key":"ref61\/cit61","first-page":"2980","author":"Lin T.-Y.","year":"2017","journal-title":"Proc. IEEE Int. Conf. Comput. Vis."},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1109\/ACCESS.2021.3084050"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1007\/s10489-021-03041-7"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1002\/1097-4679(198811)44:6<1013::AID-JCLP2270440627>3.0.CO;2-Z"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1016\/S0031-3203(96)00142-2"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.5336\/biostatic.2022-93961"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.11613\/BM.2012.031"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.ecoenv.2022.113940"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2024.134724"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2022.916614"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.4103\/2395-5414.157577"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.5395\/rde.2017.42.2.152"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1111\/j.2517-6161.1995.tb02031.x"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.3109\/1354750X.2010.485700"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.2131\/fts.4.229"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.3109\/15569527.2010.483869"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1016\/j.freeradbiomed.2007.10.044"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01192","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01192","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T08:21:02Z","timestamp":1760343662000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01192"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,9,18]]},"references-count":77,"journal-issue":{"issue":"19","published-print":{"date-parts":[[2025,10,13]]}},"alternative-id":["10.1021\/acs.jcim.5c01192"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01192","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2025,9,18]]}}}