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· publication by Schrödinger author
·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
Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and Prime/MM-GBSA calculation
Du, J.; Sun, H.; Xi, L.; Li, J.; Yang, Y.; Liu, H.; Yao, X.
J. Comp. Chem., 2011, 32(13), 2800-2809View
Small Molecule Drug Discovery
·IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism
Li, J.; Schneebeli, S. T.; Bylund, Farid, R.; Friesner, R.A.
J. Chem. Theory Comput., 2011, 7, 3829–3845View
Small Molecule Drug Discovery
Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments
Craig, I.R.; Essex, J.W.; Spiegel, K.
J. Chem. Inf. Model., 2010, 50, 511-524View
Small Molecule Drug Discovery
Stereoselective Block of hERG Channel by Bupivacaine Scrutinized at Molecular Level
Grilo, L.S.; Carrupt, P.A.; Daina, A.
Chimia, 2010, 64, 165-169View
Small Molecule Drug Discovery
The Two Enantiomers of Citalopram Bind to the Human Serotonin Transporter in Reversed Orientations
Koldso, H.; Severinsen, K.; Tran, T.T.; Celik, L.; Jensen, H.H.; Wiborg, O. et al.
J. Am. Chem. Soc., 2010, 132, 1311-1322View
Small Molecule Drug Discovery
Characterization of glutathione conjugates of duloxetine by mass spectrometry and evaluation of in silico approaches to rationalize the site of conjugation for thiophene containing drugs
Wu, G.; Vashishtha, S.V.; Erve, J.C.L.
Chem. Res. Toxicol., 2010, 23, 1393-404View
Small Molecule Drug Discovery
The 4th meeting on the Critical Assessment of Predicted Interaction (CAPRI) held at the Mare Nostrum, Barcelona
Fernández-Recio, J.; Sternberg, M.J.E.
Proteins, 2010, 78, 3065-3066View
Small Molecule Drug Discovery
Probing Binding Modes of Small Molecule Inhibitors to the Polo-Box Domain of Human Polo-like Kinase 1
Liao, C.; Park, J.; Bang, J. K.; Nicklaus, M. C.; Lee, K. S.
ACS Med. Chem. Lett. , 2010, 1, 110–114View
Small Molecule Drug Discovery
Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors
McRobb, F. M.; Capuano, B.; Crosby, I. T.; Chalmers, D. K.; Yuriev, E.
J. Chem. Inf. Model., 2010, 50, 626–637View
Small Molecule Drug Discovery
Stereochemical Requirements for the Mineralocorticoid Receptor Antagonist Activity of Dihydropyridines
Arhancet, G.B.; Woodard, S.S.; Dietz, J.D.; Garland, D.J.; Wagner, G.M.; Iyanar, K. et al.
J. Med. Chem., 2010, 53, 4300-4304View
Small Molecule Drug Discovery
AP24163 Inhibits the Gatekeeper Mutant of BCR-ABL and Suppresses In vitro Resistance
Azam M.; Powers, J.T.; Einhorn, W.; Huang, W.S.; Shakespeare, W.C.; Zhu, X.T. et al.
Chem. Biol. Drug Des., 2010, 75, 223-227View