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· publication by Schrödinger author
·Improved docking of polypeptides with Glide
Tubert-Brohman, I.; Sherman, W.; Repasky, M.; Beuming, T.
J. Chem. Inf. Model., 2013, 53(7), 1689-1699View
Small Molecule Drug Discovery
·Boosting virtual screening enrichments with data fusion: Coalescing hits from two-dimensional fingerprints, shape, and docking
Sastry, G.M.; Inakollu, V.S.; Sherman, W
J. Chem. Inf. Model., 2013, 53, 1531-1542View
Small Molecule Drug Discovery
·Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
Sastry, G.M.; Dixon, S.L.; Sherman, W.
J. Chem. Inf. Model., 2011, 51, 2455-2466View
Small Molecule Drug Discovery
Three-dimensional quantitative structure-selectivity relationships analysis guided rational design of a highly selective ligan for the cannabiniod receptor 2
Brogi, S.; Corelli, F.; Di Marzo, V.; Ligresti, A.; Mugnaini, C.; Pasquini, S.; Tafi, A.
Eur. J. Med. Chem., 2011, 46, 547-555View
Small Molecule Drug Discovery
·IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism
Li, J.; Schneebeli, S. T.; Bylund, Farid, R.; Friesner, R.A.
J. Chem. Theory Comput., 2011, 7, 3829–3845View
Small Molecule Drug Discovery
Pharmacophore Mapping and Electronic Feature Analysis for a Series of Nitroaromatic Compounds with Antitubercular Activity
Tawari, N. R.; Degani, M. S.
J. Comput. Chem., 2010, 31, 739–751View
Small Molecule Drug Discovery
Synthesis, Activity, and Pharmacophore Development for Isatin-β-thiosemicarbazones with Selective Activity toward Multidrug-Resistant Cells
Hall, M. D.; Salam, N. K.; Hellawell, J. L.; Fales, H. M.; Kensler, C. B.; Ludwig, J. A.; Szakács, G.; Hibbs, D. E.; Gottesman, M. M.
J. Med. Chem. , 2009, 52, 3191–3204View
Small Molecule Drug Discovery
Insight into Inhibitory Activity of Mycobacterial Dihydrofolate Reductase Inhibitors by In-silico Molecular Modeling Approaches
Bag, S.; Tawari, N. R.; Degani, M. S.
QSAR Comb. Sci., 2009, 28, 296-311View
Small Molecule Drug Discovery
·Identifying and characterizing binding sites and assessing druggability
Halgren, T.
J. Chem. Inf. Model., 2009, 49, 377–389View
Small Molecule Drug Discovery
Overcoming Undesirable hERG Potency of Chemokine Receptor Antagonists Using Baseline Lipophilicity Relationships
Shamovsky, I.; Connolly, S.; David, L.; Ivanova, S.; Nordé, B.; Springthorpe, B.; Urbahns, K.
J. Med. Chem., 2008, 51, 1162-1178View
Small Molecule Drug Discovery
Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments
Anghelescu, A. V.; DeLisle, R. K.; Lowrie, J. F.; Klon, A. E.; Xie, X.; Diller, D. J.
J. Chem. Inf. Model., 2008, 48, 1041-1054View
Small Molecule Drug Discovery
Driving forces for ligand migration in the leucine transporter
Jorgensen, A. M.; Topiol, S.
Chem. Biol. Drug Des, 2008, 72, 265-272View