DMD Fast Forward. Published on November 10, 2010 as DOI: 10.1124/dmd.110.035808 DMD FastThis Forward. article has not Published been copyedited on andNovember formatted. The 10, final 2010 version as maydoi:10.1124/dmd.110.035808 differ from this version. DMD #35808 Identification and Validation of Novel hPXR Activators Amongst Prescribed Drugs via Ligand-Based Virtual Screening Yongmei Pan, Linhao Li, Gregory Kim, Sean Ekins, Hongbing Wang and Peter W. Swaan Downloaded from Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, 20 Penn Street, Baltimore, MD 21201, USA; Collaborations in Chemistry, Jenkintown, PA 19046, USA (SE); Department of Pharmacology, University of Medicine & Dentistry dmd.aspetjournals.org of New Jersey (UMDNJ)-Robert Wood Johnson Medical School, Piscataway, NJ 08854, USA (SE). at ASPET Journals on September 24, 2021 1 Copyright 2010 by the American Society for Pharmacology and Experimental Therapeutics. DMD Fast Forward. Published on November 10, 2010 as DOI: 10.1124/dmd.110.035808 This article has not been copyedited and formatted. The final version may differ from this version. DMD #35808 a) Running Title: Identification of Novel hPXR Activators b) Corresponding Author: Peter W. Swaan, Ph.D., Department of Pharmaceutical Sciences, University of Maryland, 20 Penn Street, HSF2-621, Baltimore, MD 21201 USA Tel: (410) 706-0103 Fax: (410) 706-5017 Email:
[email protected] Downloaded from c) Number of: Text pages: 35 dmd.aspetjournals.org Tables: 3 Figures: 6 References: 45 at ASPET Journals on September 24, 2021 Words in Abstract: 196 Words in Introduction: 546 Words in Discussion: 1,521 d) Abbreviations: hPXR, Human pregnane X receptor; LBD, ligand binding domain; XV ROC AUC, Leave-one-out cross-validation based ‘receiver operator curve’ area under the curve.