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· publication by Schrödinger author
·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
·PrimeX and the Schrödinger computational chemistry suite of programs
Bell, J. A.; Cao, Y.; Gunn, J. R.; Day, T.; Gallicchio, E.; Zhou, Z.; Levy, R.; Farid, R.
International Tables for Crystallography, Volume F: Crystallography of biological macromolecules, 2012, 18, 534-538View
Biologics Drug Discovery
·Significant reduction in errors associated with non-bonded contacts in protein crystal structures: Automated all-atom refinement with PrimeX
Bell, J. A.; Ho, K. L.; Farid, R.
Acta. Crystallogr. D Biol. Crystallogr., 2012, 68(Pt 8), 935-952View
Biologics 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
Small Molecule Drug Discovery
The crystal structure of DehI reveals a new α-haloacid dehalogenase fold and active-site mechanism
Schmidberger, J. W.; Wilce, J. A.; Weightman, A. J.; Whisstock, J. C.; Wilce, M. C.
J. Mol. Biol., 2008, 378, 284-294View
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