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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
·Docking covalent inhibitors: A parameter free approach to pose prediction and scoring
Zhu, K.; Borrelli, K.W.; Greenwood, J.R.; Day, T.; Abel, R.; Farid, R.S.; Harder, E.
J. Chem. Inf. Model., 2014, 54, 1932−1940View
Small Molecule Drug Discovery
·A Structure-Based Virtual Screening Approach for Discovery of Covalently Bound Ligands
Toledo Warshaviak, D.; Golan, G.; Borrelli, K.W.; Zhu, K.; Kalid, O.
J. Chem. Inf. Model, 2014, 54(7), 1941–1950View
Small Molecule 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
·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
·Consensus Induced Fit Docking (cIFD): Methodology, validation, and application to the discovery of novel Crm1 inhibitors
Kalid, O.; Warshaviak, D.T.; Shechter, S.; Sherman, W.; Shacham, S.
J. Comput. Aided Mol. Des., 2012, 26, 1217–1228View
Small Molecule Drug Discovery
The 4th meeting on the Critical Assessment of Predicted Interaction (CAPRI) held at the Mare Nostrum, Barcelona
Fernández-Recio, J.; Sternberg, M.J.E.
Proteins, 2010, 78, 3065-3066View
Small Molecule Drug Discovery
DARS (Decoys As the Reference State) Potentials for Protein-Protein Docking
Chuang, G-Y.; Kozakov, D.; Brenke, R.; Comeau, S.R.; Vajda, S.
Biophys. J., 2008, 95, 4217-4227View
Small Molecule Drug Discovery
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance to tool selection?
Good, A.C; Oprea, T. I.
J. Comput. Aided Mol. Des., 2008, 22, 169-178View
Small Molecule Drug Discovery
Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening
Brooks, W.; Daniel, K.; Sung, S.; Guida, W.
J. Chem. Inf. Model, 2008, 48, 639-645View
Small Molecule Drug Discovery
Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3β
Gadakar, P.K.; Phukan, S.; Dattatreya, P.; Balaji, V.N.
J. Chem. Inf. Model., 2007, 47, 1446-1459View