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· publication by Schrödinger author
Discovery of Thienoquinolone Derivatives as Selective and ATP Non-Competitive CDK5/p25 Inhibitors by Structure-Based Virtual Screening
Chatterjee, A.; Cutler, S.J.; Doerksen, R.J.; Khan, I.A.; Williamson, J.S.
Bioorg. Med. Chem., 2014, 22, 6409-6421View
Small Molecule Drug Discovery
Multiple e-pharmacophore modeling combined with high-throughput virtual screening and docking to identify potential inhibitors of β-Secretase(BACE1)
Palakurti, R.; Sriram, D.; Yogeeswari, P.; Vadrevu, R.
Mol. Inf., 2013, 32, 385-398View
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
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
Novel γ-Aminobutyric Acid ρ1 Receptor Antagonists; Synthesis, Pharmacological Activity and Structure−Activity Relationships
Kumar, R. J.; Chebib, M.; Hibbs, D. E.; Kim, H.; Johnston, G. A. R.; Salam, N. K.; Hanrahan, J. R.
J. Med. Chem., 2008, 51, 3825-3840View