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· publication by Schrödinger author
Identification of Plasmodium falciparum Spermidine Synthase Active Site Binders through Structure-Based Virtual Screening
Jacobsson, M.; Garedal, M.; Schultz, J.; Karle?n, A.
J. Med. Chem., 2008, 51, 2777–2786View
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
Pharmacophore mapping of a series of pyrrolopyrimidines, indolopyrimidines and their congeners as multidrug resistance-associated protein (MRP1) modulators
Tawari, N. R.; Bag, S.; Degani, M. S.
J. Mol. Model., 2008, 14, 911–921View
Small Molecule Drug Discovery
3D QSAR Methods: Phase and Catalyst Compared
Evans, D.A.; Doman, T.N.; Thorner, D.A.; Bodkin, M.J.
J. Chem. Inf. Model, 2007, 47, 1248-1257View
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
Pharmacophore Refinement and 3D-QSAR Studies of Histamine H3 Antagonists
Narkhede, S. S.; Degani, M. S.
QSAR Comb. Sci., 2007, 26, 744–753View
Small Molecule Drug Discovery
·PHASE: A New Engine for Pharmacophore Perception, 3D QSAR Model Development, and 3D Database Screening. 1. Methodology and Preliminary Results
Dixon, S.L.; Smondyrev, A.M.; Knoll, E.H.; Rao, S.N.; Shaw, D.E.; Friesner, R.A.
J. Comput. Aided Mol. Des., 2006, 20, 647-671View
Small Molecule Drug Discovery
·PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching
Dixon, S.L.; Smondyrev, A.M.; Rao, S.N.
Chem. Biol. Drug Des., 2006, 67, 370-372View
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