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· publication by Schrödinger author
·Testing physical models of passive membrane permeation
Leung, S.S.F.; Mijalkovic, J.; Borrelli, K.; Jacobson, M.P.
J. Chem. Inf. Model., 2012, 52(6), 1621-1636View
Small Molecule Drug Discovery
Predicting and improving the membrane permeability of peptidic small molecules
Rafi, S.B.; Hearn, B.R.; Vedantham, P.; Jacobson, M.P.; Renslo, A.R.
J. Med. Chem., 2012, 55(7), 3163-3169View
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
Testing the Conformational Hypothesis of Passive Membrane Permeability Using Synthetic Cyclic Peptide Diastereomers
Rezai, T., Yu, B., Millhauser, G.L., Jacobson, M.P., and, and Lokey, R.S.
J. Am. Chem. Soc. Model., 2006, 128(8), 2510–2511View
Small Molecule Drug Discovery
Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: Successful in silico prediction of the relative permeabilities of cyclic peptides
Rezai, T.; Bock, J. E.; Vong, M.; Lokey, R. S.; Jacobson, M. P.
J. Am. Chem. Soc, 2006, 128, 14073-14080View
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