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· publication by Schrödinger author
Optimization, Pharmacophore Modeling and 3D-QSAR Studies of Sipholanes as Breast Cancer Migration and Proliferation Inhibitors
Foudah, A.I.; Sallam, A.A.; Akl, M.R.; El Sayed, K.A.
Eur. J. Med. Chem., 2014, 73, 310-324View
Small Molecule Drug Discovery
The marine-derived sipholenol A-4-O-3′,4′-dichlorobenzoate inhibits breast cancer growth and motility in vitro and in vivo through the suppression of Brk and FAK signaling
Akl, M.R.; Foudah, A.I.; Ebrahim, H.Y.; Meyer, S.A.; El Sayed, K.A.
Mar. Drugs, 2014, 12(4), 2282-2304View
Small Molecule Drug Discovery
·A Computational Approach to Enzyme Design: Predicting ω-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring
Sirin, S.; Kumar, R.; Martinez, C.; Karmilowicz, M.J.; Ghosh, P.; Abramov, Y.A.; Martin, V.; Sherman, W.
J. Chem. Inf. Model., 2014, 54(8), 2334-2346View
Biologics Drug Discovery
·Physics-Based Enzyme Design: Predicting Binding Affinity and Catalytic Activity
Sirin, S.; Pearlman, D.A.; Sherman, W.
Proteins, 2014, 82(12), 3397-409View
Small Molecule Drug Discovery
·Mechanistic and Computational Studies of the Reductive Half-Reaction of Tyrosine to Phenylalanine Active Site Variants of d-Arginine Dehydrogenase
Gannavaram, S.; Sirin, S.; Sherman, W.; Gadda, G.
Biochemistry, 2014, 53(41), 6574-6583View
Biologics Drug Discovery
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
·Protein and ligand preparation: Parameters, protocols, and influence on virtual screening enrichments
Sastry, G.M.; Adzhigirey, M.; Day, T.; Annabhimoju, R.; Sherman, W.
J. Comput. Aid. Mol. Des., 2013, 27(3), 221-234View
Small Molecule Drug Discovery
Bioguided discovery and pharmacophore modeling of the mycotoxic indole diterpene alkaloids penitrems as breast cancer proliferation, migration, and invasion inhibitors
Sallam, A.A.; Houssen, W.E.; Gissendanner, C.R.; Orabi, K.Y.; Foudah, A.I.; El Sayed, K.A.
Med. Chem. Commun., 2013, 4, 1360-1369View
Small Molecule Drug Discovery
·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
Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst
Chen, I.; Foloppe, N.
J.Chem. Inf. Model., 2010, 50, 822-839View
Small Molecule Drug Discovery
·ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers
Watts, K.S.; Dalal, P.; Murphy, R.B.; Sherman, W.; Friesner, R.A.; Shelley, J.C.
J.Chem. Inf. Model., 2010, 50, 534-546View