Publications
| "Solution-Phase Synthesis of a Tricyclic Pyrrole-2-Carboxamide Discovery Library Applying a Stetter-Paal-Knorr Reaction Sequence" Werner, S.; Iyer, P.; Fodor, M.; Coleman, C.; Twining, L.; Mitasev, B.; Brummond, K.M., J. Comb. Chem., 2006, 8, 368-380 | QikProp | 2006 | |
| "Conformational Changes in Protein Loops and Helices Induced by Post-Translational Phosphorylation" Groban, E. S.; Narayanan, A.; Jacobson, M. P., PLoS Computational Biology, 2006, 2, 238-250 | Prime | 2006 | |
| "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, 14073-14080 | Prime, Membrane Permeability | 2006 | |
| "Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring" Lyne, P. D.; Lamb, M. L.; Saeh, J. C., J. Med. Chem., 2006, 49, 4805-4808 | Prime | 2006 | |
| "Furan-2-ylmethylene thiazolidinediones as novel, potent, and selective inhibitors of phosphoinositide 3-kinase gamma" Pomel, V.; Klicic, J.; Covini, D.; Church, D.D.; Shaw, J.P.; Roulin, K.; Burgat-Charvillon, F.; Valognes, D.; Camps, M.; Chabert, C.; Gillieron, C.; Françon, B.; Perrin, D.; Leroy, D.; Gretener, D.; Nichols, A.; Vitte, P.A.; Carboni, S.; Rommel, C.; Schwa, J. Med. Chem., 2006, , 3857-3871 | Glide | 2006 | |
| ö | "Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes" Friesner, R.A.; Murphy, R.B.; Repasky, M.P.; Frye, L.L.; Greenwood, J.R.; Halgren, T.A.; Sanschagrin, P.C.; Mainz, D.T., J. Med. Chem., 2006, 49, 6177–6196 | Glide, e-Pharmacophores | 2006 |
| "Modeling of Ligation-induced Helix/Loop Displacements in Myoglobin: Toward an Understanding of Hemoglobin Allostery" Guallar, V.; Jarzecki, A.A.; Friesner, R.A.; & Spiro, T.G., J. Am. Chem. Soc., 2006, 128, 5427-5435 | QSite | 2006 | |
| "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, 1356-1363 | LigPrep | 2006 | |
| "Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex" Siegbahn, P.E.M.; Lundberg, M., J. Inorg. Biochem. , 2006, 100, 1035-1040 | Jaguar | 2006 | |
| ö | "Use of an Induced Fit Receptor Structure in Virtual Screening" Sherman, W.; Beard, H. S.; Farid, R., Chemical Biology & Drug Design, 2006, 67, 83-84 | Induced Fit | 2006 |
ö indicates papers (co)authored by Schrödinger scientist(s).