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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|May 11, 2010
A novel computational method for comparing vibrational circular dichroism spectraJian Shen, Chengyue Zhu, Stephan Reiling, et al.Bioorganic & Medicinal Chemistry Letters|September 30, 2010
Identification of optimum computational protocols for modeling the aryl hydrocarbon receptor (AHR) and its interaction with ligandsAshutosh S Jogalekar, Stephan Reiling, Roy J VazJournal of Chemical Information and Computer Sciences|January 27, 2004
Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifierAndreas Bender, Hamse Y Mussa, Robert C Glen, et al.Journal of Chemical Information and Computer Sciences|September 28, 2004
Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performanceAndreas Bender, Hamse Y Mussa, Robert C Glen, et al.Bioorganic & Medicinal Chemistry Letters|November 17, 2009
On the mechanism of microsomal prostaglandin E synthase type-2--a theoretical study of endoperoxide reaction with MeS(-)Yi Li, Michael Angelastro, Stephen Shimshock, et al.IEEE Transactions on Visualization and Computer Graphics|November 23, 2016
Screenit: Visual Analysis of Cellular ScreensKasper Dinkla, Hendrik Strobelt, Bryan Genest, et al.Expert Opinion on Drug Metabolism & Toxicology|June 23, 2010
The challenges of in silico contributions to drug metabolism in lead optimizationRoy J Vaz, Ismael Zamora, Yi Li, et al.Journal of the American Chemical Society|August 19, 2007
Prediction of the 3D structure and dynamics of human DP G-protein coupled receptor bound to an agonist and an antagonistYouyong Li, Fangqiang Zhu, Nagarajan Vaidehi, et al.Bioorganic & Medicinal Chemistry Letters|August 28, 2018
Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulatorsRoy J Vaz, Yi Li, Vinolia Chellaraj, et al.Bioorganic & Medicinal Chemistry Letters|October 20, 2009
Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screeningLarry R McLean, Ying Zhang, Hua Li, et al.Pageof 2