- Publication
- Mar 29, 2017
Adverse Drug Reactions Triggered by’the Common HLA-B*57:01 Variant: A Molecular Docking Study
Van Den Driessche, et al. J. Cheminform., 2017, 9 (13), 1-17- Publication
- Sep 8, 2015
Epik: a software program for pKa prediction and protonation state generation for drug-like molecules
Shelley, et al. J. Comp. Aided Mol. Des., 2007, 21, 681-691- Publication
- Sep 8, 2015
Structure-based design of potent aromatase inhibitors by high-throughput docking
Caporuscio, et al. J. Med. Chem., 2011, 54, 4006-4017- Publication
- Sep 8, 2015
Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
Greenwood, et al. J. Comput. Aided Mol. Des., 2010, 24, 591-604- Publication
- Sep 8, 2015
Estimating binding affinities by docking/scoring methods using variable protonation states
Park, et al. Proteins, 2011, 79, 304-314- Publication
- Sep 8, 2015
Testing physical models of passive membrane permeation
Leung, et al. J. Chem. Inf. Model., 2012, 52(6), 1621-1636- Publication
- Sep 8, 2015
Predicting and improving the membrane permeability of peptidic small molecules
Rafi, et al. J. Med. Chem., 2012, 55(7), 3163-3169- Publication
- Sep 8, 2015
Discovery of Thienoquinolone Derivatives as Selective and ATP Non-Competitive CDK5/p25 Inhibitors by Structure-Based Virtual Screening
Chatterjee, et al. Bioorg. Med. Chem., 2014, 22, 6409-6421- Publication
- Jul 17, 2015
Boosting virtual screening enrichments with data fusion: Coalescing hits from two-dimensional fingerprints, shape, and docking
Sastry, et al. J. Chem. Inf. Model., 2013, 53, 1531-1542
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