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· publication by Schrödinger author
·Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering
Osguthorpe, D.J.; Sherman, W.; Hagler, A.T.
Chem. Biol. Drug Des., 2012, 80(2), 182-193View
Small Molecule Drug Discovery
·Exploring protein flexibility: Incorporating structural ensembles from crystal structures and simulation into virtual screening protocols
Osguthorpe D.J.; Sherman, W.; Hagler, A.T.
J. Phys. Chem. B, 2012, 116(23), 6952-6959View
Biologics 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
·Diversity-oriented synthesis of a library of substituted tetrahydropyrones using oxidative carbon-hydrogen bond activation and click chemistry
Zaware, N.; LaPorte, M.G.; Farid, R.; Liu, L.; Wipf, P.; Floreancig, P.E.
Molecules, 2011, 16, 3648-3662View
Small Molecule Drug Discovery
·Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
Sastry, M.; Lowrie, J.F.; Dixon, S.L.; Sherman, W.
J. Chem. Inf. Model., 2010, 50, 771-784View
Small Molecule Drug Discovery
·Analysis and Comparison of 2D Fingerprints: Insights into Database Screening Performance Using Eight Fingerprint Methods
Duan, J.; Dixon, S.L.; Lowrie, J.F.; Sherman, W.
J. Molec. Graph. Model., 2010, 29, 157-170View
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
Small Molecule Drug Discovery
Novel Human Lipoxygenase Inhibitors Discovered Using Virtual Screening with Homology Models
Kenyon, V.; Chorny, I.; Carvajal, W.; Holman, T., Jacobson, M.
J. Med. Chem., 2006, 49, 1356-1363View