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· publication by Schrödinger author
·The role of the active site solvent in the thermodynamics of factor Xa-ligand binding
Abel, R.; Young, T.; Farid, R.; Berne, B.J.; Friesner, R.A.
J. Am. Chem. Soc., 2008, 130(9), 2817–2831View
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
·New method for fast and accurate binding-site identification and analysis
Halgren, T.
Chem. Biol. Drug Des., 2007, 69, 146–148View
Biologics 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
·Motifs for molecular recognition exploiting hydrophobic enclosure in protein–ligand binding
Young, T.; Abel, R.; Kim, B.; Berne, B.J.; Friesner, R.A.
Proc. Natl. Acad. Sci. U S A., 2007, 104, 808-813View
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