Below are selected publications from 2010; please check here to cite the use of Induced Fit

• •  McRobb, F. M.; Capuano, B.; Crosby, I. T.; Chalmers, D. K.; Yuriev, E., "Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors," J. Chem. Inf. Model., 2010, 50, 626–637
• •  Wu, G.; Vashishtha, S.V.; Erve, J.C.L., "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," Chem. Res. Toxicol., 2010, 23, 1393-404
• •  Montalban, A.G.; Boman, E.; Chang, C.D.; Ceide, S.C.; Dahl, R.; Dalesandro, D. et al., "Optimization of alpha-ketoamide based p38 inhibitors through modifications to the region that binds to the allosteric site," Bioorg. Med. Chem. Lett., 2010, 20, 4819-4824
• •  Huang, W.S.; Metcalf, C.A.; Sundaramoorthi, R.; Wang, Y.H.; Zou, D.; Thomas, R.M. et al., "Discovery of  3-[2- (Imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3- (trifluoromethyl)phenyl] benzamide (AP24534), a Potent, Orally Active Pan-Inhibitor of Breakpoint Cluster Region-Abelson (BCR-ABL) Kinase Including the T315I Gatekeeper Mutant," J. Med. Chem., 2010, 53, 4701-4719
• •  Arhancet, G.B.; Woodard, S.S.; Dietz, J.D.; Garland, D.J.; Wagner, G.M.; Iyanar, K. et al., "Stereochemical Requirements for the Mineralocorticoid Receptor Antagonist Activity of Dihydropyridines," J. Med. Chem., 2010, 53, 4300-4304
• •  Kim, Y.A.; Rawal, R.K.; Yoo, J.; Sharon, A.; Jha, A.K.; Chu, C.K. et al., "Structure-activity relationships of carbocyclic 6-benzylthioinosine analogues as subversive substrates of Toxoplasma gondii adenosine kinase," Bioorg. Med. Chem., 2010, 18, 3403-3412
• •  Craig, I.R.; Essex, J.W.; Spiegel, K., "Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments," J. Chem. Inf. Model., 2010, 50, 511-524
• •  Koldso, H.; Severinsen, K.; Tran, T.T.; Celik, L.; Jensen, H.H.; Wiborg, O. et al., "The Two Enantiomers of Citalopram Bind to the Human Serotonin Transporter in Reversed Orientations," J. Am. Chem. Soc., 2010, 132, 1311-1322
• •  Grilo, L.S.; Carrupt, P.A.; Daina, A., "Stereoselective Block of hERG Channel by Bupivacaine Scrutinized at Molecular Level," Chimia, 2010, 64, 165-169
• •  Azam M.; Powers, J.T.; Einhorn, W.; Huang, W.S.; Shakespeare, W.C.; Zhu, X.T. et al., "AP24163 Inhibits the Gatekeeper Mutant of BCR-ABL and Suppresses In vitro Resistance," Chem. Biol. Drug Des., 2010, 75, 223-227
• •  Liao, C.; Park, J.; Bang, J. K.; Nicklaus, M. C.; Lee, K. S., "Probing Binding Modes of Small Molecule Inhibitors to the Polo-Box Domain of Human Polo-like Kinase 1," ACS Med. Chem. Lett. , 2010, 1, 110–114

• ö indicates papers (co)authored by Schrödinger scientist(s).