{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T17:05:00Z","timestamp":1773162300047,"version":"3.50.1"},"reference-count":17,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[2018,2,20]],"date-time":"2018-02-20T00:00:00Z","timestamp":1519084800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"funder":[{"DOI":"10.13039\/501100004963","name":"Seventh Framework Programme","doi-asserted-by":"publisher","award":["602156"],"award-info":[{"award-number":["602156"]}],"id":[{"id":"10.13039\/501100004963","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2018,4]]},"DOI":"10.1007\/s10822-018-0107-0","type":"journal-article","created":{"date-parts":[[2018,2,20]],"date-time":"2018-02-20T12:53:26Z","timestamp":1519131206000},"page":"537-546","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":63,"title":["WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compound"],"prefix":"10.1007","volume":"32","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0380-1893","authenticated-orcid":false,"given":"Peter A.","family":"Hunt","sequence":"first","affiliation":[]},{"given":"Matthew D.","family":"Segall","sequence":"additional","affiliation":[]},{"given":"Jonathan D.","family":"Tyzack","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2018,2,20]]},"reference":[{"key":"107_CR1","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1007\/s11306-016-1143-1","volume":"13","author":"V Kantae","year":"2017","unstructured":"Kantae V, Krekels EHJ, Esdonk MJV et al (2017) Integration of pharmacometabolomics with pharmacokinetics and pharmacodynamics: towards personalized drug therapy. Metabolomics 13:9. \n                    https:\/\/doi.org\/10.1007\/s11306-016-1143-1","journal-title":"Metabolomics"},{"key":"107_CR2","doi-asserted-by":"publisher","first-page":"2180","DOI":"10.1021\/acs.jcim.6b00233","volume":"56","author":"JD Tyzack","year":"2016","unstructured":"Tyzack JD, Hunt PA, Segall MD (2016) Predicting regioselectivity and lability of cytochrome P450 metabolism using quantum mechanical simulations. J Chem Inf Model 56:2180\u20132193","journal-title":"J Chem Inf Model"},{"key":"107_CR3","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1016\/j.pharmthera.2012.12.007","volume":"138","author":"UM Zanger","year":"2013","unstructured":"Zanger UM, Schwab M (2013) Cytochrome P450 enzymes in drug metabolism: regulation of gene expression, enzyme activities, and impact of genetic variation. Pharmacol Ther 138:103\u2013141","journal-title":"Pharmacol Ther"},{"key":"107_CR4","doi-asserted-by":"publisher","first-page":"387","DOI":"10.1038\/nrd4581","volume":"14","author":"J Kirchmair","year":"2015","unstructured":"Kirchmair J, G\u00f6ller AH, Lang D, Kunze J, Testa B, Wilson ID, Glen RC, Schneider G (2015) Predicting drug metabolism: experiment and\/or computation? Nat Rev Drug Discov 14:387\u2013404","journal-title":"Nat Rev Drug Discov"},{"key":"107_CR5","doi-asserted-by":"publisher","first-page":"2051","DOI":"10.1093\/bioinformatics\/btt325","volume":"29","author":"M Rostkowski","year":"2013","unstructured":"Rostkowski M, Spjuth O, Rydberg P (2013) WhichCyp: prediction of cytochromes P450. Inhib Bioinform 29:2051\u20132052","journal-title":"Inhib Bioinform"},{"key":"107_CR6","unstructured":"ACD\/Labs Percepta platform (2017) \n                    http:\/\/www.acdlabs.com\/products\/percepta\/\n                    \n                   Accessed 6 Sept 2017"},{"key":"107_CR7","unstructured":"MetaPred website (2017) \n                    http:\/\/crdd.osdd.net\/raghava\/metapred\/\n                    \n                   Accessed 6 Sept 2017"},{"key":"107_CR8","doi-asserted-by":"publisher","first-page":"8","DOI":"10.1186\/1471-2210-10-8","volume":"10","author":"NM Mishra","year":"2010","unstructured":"Mishra NM, Agarwal S, Raghava GPS (2010) Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule. BMC Pharmacol 10:8","journal-title":"BMC Pharmacol"},{"key":"107_CR9","doi-asserted-by":"publisher","first-page":"873","DOI":"10.2217\/pgs.11.4","volume":"12","author":"K Hagym\u00e1si","year":"2011","unstructured":"Hagym\u00e1si K, M\u00fcllner K, Hersz\u00e9nyi L, Tulassay Z (2011) Update on the Pharmacogenomics of proton pump inhibitors. Pharmacogenomics 12:873\u2013888","journal-title":"Pharmacogenomics"},{"issue":"4680732","key":"107_CR10","first-page":"14","volume":"2017","author":"WA Garc\u00eda-Su\u00e1stegui","year":"2017","unstructured":"Garc\u00eda-Su\u00e1stegui WA, Ramos-Ch\u00e1vez LA, Rubio-Osornio M, Calvillo-Velasco M, Atzin-M\u00e9ndez JA, Guevara J, Silva-Adaya D (2017) The role of CYP2E1 in the drug metabolism or bioactivation in the brain. Oxid Med Cell Longev 2017(4680732):14","journal-title":"Oxid Med Cell Longev"},{"key":"107_CR11","doi-asserted-by":"publisher","first-page":"4066","DOI":"10.2174\/092986709789378198","volume":"16","author":"B Wang","year":"2009","unstructured":"Wang B, Zhou SF (2009) Synthetic and natural compounds that interact with human cytochrome P450 1A2 and implications in drug development. Curr Med Chem 16:4066\u20134218","journal-title":"Curr Med Chem"},{"key":"107_CR12","first-page":"2579","volume":"9","author":"L Maaten van der","year":"2008","unstructured":"van der Maaten L, Hinton G (2008) Visualizing high-dimensional data using t-SNE. J Mach Learn Res 9:2579\u20132605","journal-title":"J Mach Learn Res"},{"key":"107_CR13","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1023\/A:1010933404324","volume":"45","author":"L Breiman","year":"2011","unstructured":"Breiman L (2011) Random forests. Mach Learn 45:5\u201332","journal-title":"Mach Learn"},{"key":"107_CR14","unstructured":"StarDrop landing page on the Optibrium website (2017) \n                    http:\/\/optibrium.com\/stardrop\/\n                    \n                  . Accessed 6 Sept 2017"},{"key":"107_CR15","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1007\/BF02311772","volume":"23","author":"MH Abraham","year":"1987","unstructured":"Abraham MH, McGowan JC (1987) The use of characteristic volumes to measure cavity terms in reversed-phase liquid-chromatography. Chromatographia 23:243\u2013246","journal-title":"Chromatographia"},{"key":"107_CR16","doi-asserted-by":"publisher","first-page":"e82562","DOI":"10.1371\/journal.pone.0082562","volume":"8","author":"SC Preissner","year":"2013","unstructured":"Preissner SC, Hoffmann MF, Preissner R, Dunkel M, Gewiess A, Preissner S (2013) Polymorphic cytochrome P450 enzymes (CYPs) and their role in personalized therapy. PLoS ONE 8:e82562","journal-title":"PLoS ONE"},{"key":"107_CR17","doi-asserted-by":"publisher","first-page":"480","DOI":"10.1016\/S0893-133X(98)00113-4","volume":"20","author":"SM Fogelman","year":"1999","unstructured":"Fogelman SM, Schmider J, Venkatakrishnan K, von Moltke LL, Harmatz JS, Shader RI, Greenblatt DJ (1999) O- and N-demethylation of Venlafaxine in vitro by human liver microsomes and by microsomes from cDNA-Transfected cells: effect of metabolic inhibitors and. SSRI Antidepressants Neuropsychopharmacol 20:480\u2013490","journal-title":"SSRI Antidepressants Neuropsychopharmacol"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-018-0107-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-018-0107-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-018-0107-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,2,19]],"date-time":"2019-02-19T20:08:53Z","timestamp":1550606933000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-018-0107-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,2,20]]},"references-count":17,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2018,4]]}},"alternative-id":["107"],"URL":"https:\/\/doi.org\/10.1007\/s10822-018-0107-0","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,2,20]]},"assertion":[{"value":"2 October 2017","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"15 February 2018","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"20 February 2018","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Compliance with ethical standards"}},{"value":"Matthew Segall and Peter Hunt are current employees of Optibrium Ltd., which develops the StarDrop software in which the methods described herein are implemented. Jonathan Tyzack is a former employee of Optibrium Ltd.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}]}}