{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,13]],"date-time":"2026-04-13T22:22:14Z","timestamp":1776118934484,"version":"3.50.1"},"reference-count":53,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[2015,2,24]],"date-time":"2015-02-24T00:00:00Z","timestamp":1424736000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2015,4]]},"DOI":"10.1007\/s10822-015-9838-3","type":"journal-article","created":{"date-parts":[[2015,2,23]],"date-time":"2015-02-23T10:02:05Z","timestamp":1424685725000},"page":"327-338","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":26,"title":["A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery"],"prefix":"10.1007","volume":"29","author":[{"given":"Ignacio","family":"Aliagas","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alberto","family":"Gobbi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Timothy","family":"Heffron","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Man-Ling","family":"Lee","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Daniel F.","family":"Ortwine","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mark","family":"Zak","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S. Cyrus","family":"Khojasteh","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2015,2,24]]},"reference":[{"issue":"11","key":"9838_CR1","doi-asserted-by":"crossref","first-page":"1201","DOI":"10.1124\/dmd.104.000794","volume":"32","author":"JA Williams","year":"2004","unstructured":"Williams JA, Hyland R, Jones BC, Smith DA, Hurst S, Goosen TC, Peterkin V, Koup JR, Ball SE (2004) Drug-drug interactions for UDP-glucuronosyltransferase substrates: a pharmacokinetic explanation for typically observed low exposure (AUC(i)\/AUC) ratios. Drug Metab Dispos 32(11):1201\u20131208","journal-title":"Drug Metab Dispos"},{"issue":"9","key":"9838_CR2","doi-asserted-by":"crossref","first-page":"1469","DOI":"10.1016\/0006-2952(94)90520-7","volume":"47","author":"JB Houston","year":"1994","unstructured":"Houston JB (1994) Utility of in vitro drug-metabolism data in predicting in vivo metabolic-clearance. Biochem Pharmacol 47(9):1469\u20131479","journal-title":"Biochem Pharmacol"},{"issue":"12","key":"9838_CR3","doi-asserted-by":"crossref","first-page":"665","DOI":"10.1007\/s10822-007-9124-0","volume":"21","author":"PH Lee","year":"2007","unstructured":"Lee PH, Cucurull-Sanchez L, Lu J, Du YHJ (2007) Development of in silico models for human liver microsomal stability. J Comput Aided Mol Design 21(12):665\u2013673","journal-title":"J Comput Aided Mol Design"},{"issue":"11","key":"9838_CR4","doi-asserted-by":"crossref","first-page":"2083","DOI":"10.1124\/dmd.110.034918","volume":"38","author":"S Ekins","year":"2010","unstructured":"Ekins S, Gupta RR, Gifford EM, Liston T, Waller CL, Hohman M, Bunin BA (2010) Using open source computational tools for predicting human metabolic stability and additional absorption, distribution, metabolism, excretion, and toxicity properties. Drug Metab Dispos 38(11):2083\u20132090","journal-title":"Drug Metab Dispos"},{"issue":"1","key":"9838_CR5","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1007\/s10822-009-9309-9","volume":"24","author":"YB Hu","year":"2010","unstructured":"Hu YB, Unwalla R, Denny RA, Bikker J, Di L, Humblet C (2010) Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability. J Comput Aided Mol Design 24(1):23\u201335","journal-title":"J Comput Aided Mol Design"},{"issue":"6","key":"9838_CR6","doi-asserted-by":"crossref","first-page":"907","DOI":"10.1016\/j.jmgm.2007.06.005","volume":"26","author":"Y Sakiyama","year":"2008","unstructured":"Sakiyama Y, Yuki H, Moriya T, Hattori K, Suzuki M, Shimada K, Honma T (2008) Predicting human liver microsomal stability with machine learning techniques. J Mol Graph Model 26(6):907\u2013915","journal-title":"J Mol Graph Model"},{"issue":"3","key":"9838_CR7","doi-asserted-by":"crossref","first-page":"407","DOI":"10.1016\/S0169-409X(02)00011-X","volume":"54","author":"J Langowski","year":"2002","unstructured":"Langowski J, Long A (2002) Computer systems for the prediction of xenobiotic metabolism. Adv Drug Deliv Rev 54(3):407\u2013415","journal-title":"Adv Drug Deliv Rev"},{"issue":"1","key":"9838_CR8","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1517\/17425250802568009","volume":"5","author":"P Czodrowski","year":"2009","unstructured":"Czodrowski P, Kriegl JM, Scheuerer S, Fox T (2009) Computational approaches to predict drug metabolism. Expert Opin Drug Met 5(1):15\u201327","journal-title":"Expert Opin Drug Met"},{"issue":"5","key":"9838_CR9","doi-asserted-by":"crossref","first-page":"388","DOI":"10.2174\/138620711795508412","volume":"14","author":"T Zhang","year":"2011","unstructured":"Zhang T, Chen Q, Li L, Liu LA, Wei DQ (2011) In silico prediction of cytochrome P450-mediated drug metabolism. Comb Chem High Throughput Screen 14(5):388\u2013395","journal-title":"Comb Chem High Throughput Screen"},{"issue":"4","key":"9838_CR10","doi-asserted-by":"crossref","first-page":"358","DOI":"10.2174\/156802611794480927","volume":"11","author":"MP Gleeson","year":"2011","unstructured":"Gleeson MP, Hersey A, Hannongbua S (2011) In-silico ADME models: a general assessment of their utility in drug discovery applications. Curr Top Med Chem 11(4):358\u2013381","journal-title":"Curr Top Med Chem"},{"key":"9838_CR11","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1080\/03602530600569984","volume":"38","author":"JS Halladay","year":"2006","unstructured":"Halladay JS, Wong S, Merchant S, Khojasteh-Bakht SC, Sinhababu A (2006) Metabolic stability screen for drug discovery using cassette analysis and column switching. Drug Metab Rev 38:149","journal-title":"Drug Metab Rev"},{"key":"9838_CR12","unstructured":"ADMET Predictor, Simulations Plus: Lancaster, CA, USA"},{"key":"9838_CR13","unstructured":"Stardrop v4.3, Optibrium LTD.: Cambridge, UK"},{"issue":"22","key":"9838_CR14","doi-asserted-by":"crossref","first-page":"6970","DOI":"10.1021\/jm050529c","volume":"48","author":"G Cruciani","year":"2005","unstructured":"Cruciani G, Carosati E, De Boeck B, Ethirajulu K, Mackie C, Howe T, Vianello R (2005) MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist. J Med Chem 48(22):6970\u20136979","journal-title":"J Med Chem"},{"issue":"10","key":"9838_CR15","doi-asserted-by":"crossref","first-page":"1840","DOI":"10.1124\/dmd.111.040840","volume":"39","author":"LC Liu","year":"2011","unstructured":"Liu LC, Halladay JS, Shin Y, Wong S, Coraggio M, La H, Baumgardner M, Le H, Gopaul S, Boggs J, Kuebler P, Davis JC, Liao XC, Lubach JW, Deese A, Sowell CG, Currie KS, Young WB, Khojasteh SC, Hop CECA, Wong H (2011) Significant species difference in amide hydrolysis of GDC-0834, a novel potent and selective Bruton\u2019s tyrosine kinase inhibitor. Drug Metab Dispos 39(10):1840\u20131849","journal-title":"Drug Metab Dispos"},{"issue":"3","key":"9838_CR16","doi-asserted-by":"crossref","first-page":"617","DOI":"10.1021\/ci200542m","volume":"52","author":"J Kirchmair","year":"2012","unstructured":"Kirchmair J, Williamson MJ, Tyzack JD, Tan L, Bond PJ, Bender A, Glen RC (2012) Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms. J Chem Inf Model 52(3):617\u2013648","journal-title":"J Chem Inf Model"},{"issue":"9","key":"9838_CR17","doi-asserted-by":"crossref","first-page":"811","DOI":"10.2174\/138620711796957170","volume":"14","author":"YG Shin","year":"2011","unstructured":"Shin YG, Le H, Khojasteh C, Hop CE (2011) Comparison of metabolic soft spot predictions of CYP3A4, CYP2C9 and CYP2D6 substrates using MetaSite and StarDrop. Comb Chem High Throughput Screen 14(9):811\u2013823","journal-title":"Comb Chem High Throughput Screen"},{"issue":"2","key":"9838_CR18","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1007\/s10822-011-9411-7","volume":"25","author":"M Segall","year":"2011","unstructured":"Segall M (2011) Guiding effective decisions: an interview with Matthew Segall, CEO of Optibrium. Interview by Wendy A. Warr. J Comput Aided Mol Des 25(2):103\u2013106","journal-title":"J Comput Aided Mol Des"},{"issue":"11","key":"9838_CR19","doi-asserted-by":"crossref","first-page":"2967","DOI":"10.1021\/ci2003208","volume":"51","author":"M Segall","year":"2011","unstructured":"Segall M, Champness E, Leeding C, Lilien R, Mettu R, Stevens B (2011) Applying medicinal chemistry transformations and multiparameter optimization to guide the search for high-quality leads and candidates. J Chem Inf Model 51(11):2967\u20132976","journal-title":"J Chem Inf Model"},{"issue":"5","key":"9838_CR20","doi-asserted-by":"crossref","first-page":"941","DOI":"10.1021\/ci7004498","volume":"48","author":"SW Muchmore","year":"2008","unstructured":"Muchmore SW, Debe DA, Metz JT, Brown SP, Martin YC, Hajduk PJ (2008) Application of belief theory to similarity data fusion for use in analog searching and lead hopping. J Chem Inf Model 48(5):941\u2013948","journal-title":"J Chem Inf Model"},{"issue":"5","key":"9838_CR21","doi-asserted-by":"crossref","first-page":"1223","DOI":"10.1021\/jm1013677","volume":"54","author":"SL Swann","year":"2011","unstructured":"Swann SL, Brown SP, Muchmore SW, Patel H, Merta P, Locklear J, Hajduk PJ (2011) A unified, probabilistic framework for structure-and ligand-based virtual screening. J Med Chem 54(5):1223\u20131232","journal-title":"J Med Chem"},{"key":"9838_CR22","doi-asserted-by":"crossref","first-page":"xiii","DOI":"10.1515\/9780691214696","volume-title":"A mathematical theory of evidence","author":"G Shafer","year":"1976","unstructured":"Shafer G (1976) A mathematical theory of evidence. Princeton University Press, Princeton, p xiii"},{"issue":"2","key":"9838_CR23","doi-asserted-by":"crossref","first-page":"667","DOI":"10.1021\/ci025620t","volume":"43","author":"MK Warmuth","year":"2003","unstructured":"Warmuth MK, Liao J, Ratsch G, Mathieson M, Putta S, Lemmen C (2003) Active learning with support vector machines in the drug discovery process. J Chem Inf Comput Sci 43(2):667\u2013673","journal-title":"J Chem Inf Comput Sci"},{"key":"9838_CR24","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1002\/9780470116449.ch6","volume":"23","author":"O Ivanciuc","year":"2007","unstructured":"Ivanciuc O (2007) Applications of support vector machines in chemistry. Rev Comput Chem 23:291\u2013400","journal-title":"Rev Comput Chem"},{"issue":"8","key":"9838_CR25","doi-asserted-by":"crossref","first-page":"1315","DOI":"10.1016\/j.jmgm.2008.01.002","volume":"26","author":"NP Gleeson","year":"2008","unstructured":"Gleeson NP, Weaver S (2008) The importance of the domain of applicability in QSAR modeling. J Mol Graph Model 26(8):1315\u20131326","journal-title":"J Mol Graph Model"},{"issue":"6","key":"9838_CR26","doi-asserted-by":"crossref","first-page":"1912","DOI":"10.1021\/ci049782w","volume":"44","author":"RP Sheridan","year":"2004","unstructured":"Sheridan RP, Feuston BP, Maiorov VN, Kearsley SK (2004) Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR. J Chem Inf Comput Sci 44(6):1912\u20131928","journal-title":"J Chem Inf Comput Sci"},{"key":"9838_CR27","unstructured":"Pipeline Pilot, v7.5, v7.5, Accelrys Inc.: San Diego, CA, USA"},{"key":"9838_CR28","doi-asserted-by":"crossref","unstructured":"Muchmore SW, E. J., Stewart KD, Hajduk PJ (2010) In Cheminformatic Tools for Medicinal Chemists., PoLAR, pp 4830\u20134841","DOI":"10.1021\/jm100164z"},{"issue":"5","key":"9838_CR29","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","volume":"50","author":"D Rogers","year":"2010","unstructured":"Rogers D, Hahn M (2010) Extended-connectivity fingerprints. J Chem Inf Model 50(5):742\u2013754","journal-title":"J Chem Inf Model"},{"key":"9838_CR30","unstructured":"ChEMBL database. https:\/\/www.ebi.ac.uk\/chembldb\/"},{"key":"9838_CR31","unstructured":"R Project for Statistical Computing, (R-3.2.1). www.r-project.org\/"},{"issue":"3","key":"9838_CR32","doi-asserted-by":"crossref","first-page":"784","DOI":"10.1021\/ci990140w","volume":"40","author":"LH Hall","year":"2000","unstructured":"Hall LH, Kier LB (2000) The E-state as the basis for molecular structure space definition and structure similarity. J Chem Inf Comput Sci 40(3):784\u2013791","journal-title":"J Chem Inf Comput Sci"},{"issue":"6","key":"9838_CR33","doi-asserted-by":"crossref","first-page":"1273","DOI":"10.1021\/ci010132r","volume":"42","author":"JL Durant","year":"2002","unstructured":"Durant JL, Leland BA, Henry DR, Nourse JG (2002) Reoptimization of MDL keys for use in drug discovery. J Chem Inf Comput Sci 42(6):1273\u20131280","journal-title":"J Chem Inf Comput Sci"},{"key":"9838_CR34","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1021\/bk-2005-0894.ch010","volume":"894","author":"DR Henry","year":"2005","unstructured":"Henry DR, Durant JL (2005) Optimization of MDL substructure search keys for the prediction of activity and toxicity. Chemom Chemoinformatics 894:145\u2013156","journal-title":"Chemom Chemoinformatics"},{"issue":"21","key":"9838_CR35","doi-asserted-by":"crossref","first-page":"3762","DOI":"10.1021\/jp980230o","volume":"102","author":"AK Ghose","year":"1998","unstructured":"Ghose AK, Viswanadhan VN, Wendoloski JJ (1998) Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: an analysis of ALOGP and CLOGP methods. J Phys Chem A 102(21):3762\u20133772","journal-title":"J Phys Chem A"},{"issue":"11","key":"9838_CR36","doi-asserted-by":"crossref","first-page":"2140","DOI":"10.1021\/ci800253u","volume":"48","author":"G Schuurmann","year":"2008","unstructured":"Schuurmann G, Ebert RU, Chen JW, Wang B, Kuhne R (2008) External validation and prediction employing the predictive squared correlation coefficient\u2014test set activity mean vs training set activity mean. J Chem Inf Model 48(11):2140\u20132145","journal-title":"J Chem Inf Model"},{"issue":"2","key":"9838_CR37","first-page":"249","volume":"22","author":"J Carletta","year":"1996","unstructured":"Carletta J (1996) Assessing agreement on classification tasks: the kappa statistic. Comput Linguist 22(2):249\u2013254","journal-title":"Comput Linguist"},{"issue":"2","key":"9838_CR38","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1016\/j.chemolab.2008.05.003","volume":"93","author":"M Forina","year":"2008","unstructured":"Forina M, Oliveri P, Lanteri S, Casale M (2008) Class-modeling techniques, classic and new, for old and new problems. Chemom Intell Lab Syst 93(2):132\u2013148","journal-title":"Chemom Intell Lab Syst"},{"issue":"2","key":"9838_CR39","doi-asserted-by":"crossref","first-page":"278","DOI":"10.1021\/ci2003297","volume":"52","author":"ML Lee","year":"2012","unstructured":"Lee ML, Aliagas I, Dotson J, Feng JW, Gobbi A, Heffron T (2012) DEGAS: sharing and tracking target compound ideas with external collaborators. J Chem Inf Model 52(2):278\u2013284","journal-title":"J Chem Inf Model"},{"key":"9838_CR40","unstructured":"Pymol, Schrodinger: Portland, OR, USA"},{"key":"9838_CR41","unstructured":"Benchware 3D Explorer v3.5, 3.5, Tripos International: Saint Louis, MO, USA"},{"key":"9838_CR42","unstructured":"MOE, v.2011, Chemical Computing Group: Montreal, Quebec, Canada"},{"key":"9838_CR43","unstructured":"Kalea, Kelaroo: San Diego, CA, USA"},{"issue":"9","key":"9838_CR44","doi-asserted-by":"crossref","first-page":"847","DOI":"10.2174\/138920008786485092","volume":"9","author":"CECA Hop","year":"2008","unstructured":"Hop CECA, Cole MJ, Davidson RE, Duignan DB, Federico J, Janiszewski JS, Jenkins K, Krueger S, Lebowitz R, Liston TE, Mitchell W, Snyder M, Steyn SJ, Soglia JR, Taylor C, Troutman MD, Umland J, West M, Whalen KM, Zelesky V, Zhao SX (2008) High throughput ADME screening: practical considerations, impact on the portfolio and enabler of in silico ADME models. Curr Drug Metab 9(9):847\u2013853","journal-title":"Curr Drug Metab"},{"key":"9838_CR45","doi-asserted-by":"crossref","first-page":"5901","DOI":"10.1021\/jm300438j","volume":"55","author":"JJ Kulagowski","year":"2012","unstructured":"Kulagowski JJ,\u00a0Blair\u00a0W, Bull RJ, Chang C, Deshmukh G, Dyke HJ, Eigenbrot C, Ghilardi N,\u00a0Gibbons\u00a0P, Harrison TK, Hewitt PR, Liimatta M, Hurley CA, Johnson A, Johnson T,\u00a0Kenny\u00a0JR, Bir Kohli P, Maxey RJ, Mendonca R, Mortara K, Murray J, Narukulla R,\u00a0Shia\u00a0S, Steffek M, Ubhayakar S, Ultsch M, van Abbema A, Ward SI, Waszkowycz B,\u00a0Zak\u00a0M (2012) Identification of imidazo-pyrrolopyridines as novel and potent JAK1 inhibitors. J Med Chem 55:5901","journal-title":"J Med Chem"},{"key":"9838_CR46","doi-asserted-by":"crossref","first-page":"6176","DOI":"10.1021\/jm300628c","volume":"55","author":"M Zak","year":"2012","unstructured":"Zak M, Mendonca R, Balazs M, Barrett K, Bergeron P, Blair WS, Chang C, Deshmukh G, DeVoss J, Dragovich PS, Eigenbrot C, Ghilardi N, Gibbons P, Gradl S, Hamman C, Hanan E, Harstad E, Hewitt PR, Hurley CA, Jin T, Johnson A, Johnson T, Kenny JR, Koehler MFT, Bir Kohli P, Kulagowski J, Labadie S, Liao J, Liimatta M, Lin Z, Lupardus PJ, Maxey RJ, Murray JM, Pulk R, Rodriguez M, Savage S, Shia S, Steffek M, Ubhayakar S, Ultsch M, Van-Abbema A, Ward S, Xiao L, Xiao Y (2012) Discovery and optimization of C-2 methyl imidazo-pyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J Med Chem 55:6176","journal-title":"J Med Chem"},{"issue":"11","key":"9838_CR47","doi-asserted-by":"crossref","first-page":"4764","DOI":"10.1021\/jm4004895","volume":"56","author":"M Zak","year":"2013","unstructured":"Zak M, Hurley CA, Ward SI, Bergeron P, Barrett K, Balazs M, Blair WS, Bull R, Chakravarty P, Chang C, Crackett P, Deshmukh G, DeVoss J, Dragovich PS, Eigenbrot C, Ellwood C, Gaines S, Ghilardi N, Gibbons P, Gradl S, Gribling P, Hamman C, Harstad E, Hewitt P, Johnson A, Johnson T, Kenny JR, Koehler MFT, Kohli PB, Labadie S, Lee WP, Liao JP, Liimatta M, Mendonca R, Narukulla R, Pulk R, Reeve A, Savage S, Shia S, Steffek M, Ubhayakar S, van Abbema A, Aliagas I, Avitabile-Woo B, Xiao YS, Yang J, Kulagowski JJ (2013) Identification of C-2 hydroxyethyl imidazopyrrolopyridines as potent JAK1 inhibitors with favorable physicochemical properties and high selectivity over JAK2. J Med Chem 56(11):4764\u20134785","journal-title":"J Med Chem"},{"issue":"18","key":"9838_CR48","doi-asserted-by":"crossref","first-page":"5522","DOI":"10.1021\/jm800295d","volume":"51","author":"AJ Folkes","year":"2008","unstructured":"Folkes AJ, Ahmadi K, Alderton WK, Alix S, Baker SJ, Box G, Chuckowree IS, Clarke PA, Depledge P, Eccles SA, Friedman LS, Hayes A, Hancox TC, Kugendradas A, Lensun L, Moore P, Olivero AG, Pang J, Patel S, Pergl-Wilson GH, Raynaud FI, Robson A, Saghir N, Salphati L, Sohal S, Ultsch MH, Valenti M, Wallweber HJA, Wan NC, Wiesmann C, Workman P, Zhyvoloup A, Zvelebil MJ, Shuttleworth SJ (2008) The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer. J Med Chem 51(18):5522\u20135532","journal-title":"J Med Chem"},{"issue":"21","key":"9838_CR49","doi-asserted-by":"crossref","first-page":"7579","DOI":"10.1021\/jm2009327","volume":"54","author":"DP Sutherlin","year":"2011","unstructured":"Sutherlin DP, Bao L, Berry M, Castanedo G, Chuckowree I, Dotson J, Folks A, Friedman L, Goldsmith R, Gunzner J, Heffron T, Lesnick J, Lewis C, Mathieu S, Murray J, Nonomiya J, Pang J, Pegg N, Prior WW, Rouge L, Salphati L, Sampath D, Tian QP, Tsui V, Wan NC, Wang SM, Wei BQ, Wiesmann C, Wu P, Zhu BY, Olivero A (2011) Discovery of a potent, selective, and orally available class I phosphatidylinositol 3-kinase (PI3K)\/mammalian target of rapamycin (mTOR) kinase inhibitor (GDC-0980) for the treatment of cancer. J Med Chem 54(21):7579\u20137587","journal-title":"J Med Chem"},{"issue":"1","key":"9838_CR50","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1016\/S0022-3565(24)36999-X","volume":"283","author":"RS Obach","year":"1997","unstructured":"Obach RS, Baxter JG, Liston TE, Silber BM, Jones BC, MacIntyre F, Rance DJ, Wastall P (1997) The prediction of human pharmacokinetic parameters from preclinical and in vitro metabolism data. J Pharmacol Exp Ther 283(1):46\u201358","journal-title":"J Pharmacol Exp Ther"},{"issue":"4","key":"9838_CR51","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1002\/cpt1975184377","volume":"18","author":"GR Wilkinson","year":"1975","unstructured":"Wilkinson GR, Shand DG (1975) Commentary: a physiological approach to hepatic drug clearance. Clin Pharmacol Ther 18(4):377\u2013390","journal-title":"Clin Pharmacol Ther"},{"issue":"3","key":"9838_CR52","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1124\/dmd.106.013359","volume":"35","author":"J Yang","year":"2007","unstructured":"Yang J, Jamei M, Yeo KR, Rostami-Hodjegan A, Tucker GT (2007) Misuse of the well-stirred model of hepatic drug clearance. Drug Metab Dispos Biol Fate Chem 35(3):501\u2013502","journal-title":"Drug Metab Dispos Biol Fate Chem"},{"issue":"7","key":"9838_CR53","doi-asserted-by":"crossref","first-page":"583","DOI":"10.2174\/138920010792927334","volume":"11","author":"H Wan","year":"2010","unstructured":"Wan H, Bold P, Larsson LO, Ulander J, Peters S, Lofberg B, Ungell AL, Nagard M, Llinas A (2010) Impact of input parameters on the prediction of hepatic plasma clearance using the well-stirred model. Curr Drug Metab 11(7):583\u2013594","journal-title":"Curr Drug Metab"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-015-9838-3.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-015-9838-3\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-015-9838-3","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T22:02:11Z","timestamp":1747692131000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-015-9838-3"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,2,24]]},"references-count":53,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2015,4]]}},"alternative-id":["9838"],"URL":"https:\/\/doi.org\/10.1007\/s10822-015-9838-3","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,2,24]]}}}