– October 2011

Methods Development

Sastry, G.M.; Dixon, S.L.; Sherman, W., "Rapid shape-based ligand alignment and virtual screening method based on atom/feature-pair similarities and volume overlap scoring," J. Chem. Inf. Model., 2011, Article ASAP.

Applications

Albers, H.M. et al. “Structure-based design of novel boronic acid-based inhibitors of autotaxin,” J. Med. Chem., 2011, 54, 4619-26.

Bochevarov, A.D. et al. “Insights into the different dioxygen activation pathways of methane and toluene monooxygenase hydroxylases,” J. Am. Chem. Soc., 2011, 133, 7384-97.

Caporuscio, F. et al. “Structure-based design of potent aromatase inhibitors by high-throughput docking,” J. Med. Chem., 2011, 54, 4006-4017.

Du, J. et al. “Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation,” J. Comput. Chem., 2011, 13, 2800-2809.

Durdagi, S. et al. “Combined receptor and ligand-based approach to the universal pharmacophore model development for studies of drug blockade to the hERG1 pore domain,” J. Chem. Inf. Model., 2011, 51, 463-74.

Ghosh, K. et al. “(rac)-1,1'-binaphthyl-based simple receptors designed for fluorometric discrimination of maleic and fumaric acids,” J. Phys. Chem. B, 2011, 115, 8597-608.

Hanoian, P. et al. “Water in the active site of ketosteroid isomerase,” Biochemistry, 2011, 50, 6689-6700.

Hughes, T.F. et al. “Systematic investigation of the catalytic cycle of a single site ruthenium oxygen evolving complex using density functional theory,” J. Phys. Chem. B, 2011, 115, 9280-9.

William, A.D. et al. “Discovery of the macrocycle 11-(2-Pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene (SB1518), a potent Janus kinase 2/fms-Like tyrosine kinase-3 (JAK2/FLT3) Inhibitor for the treatment of myelofibrosis and lymphoma,” J. Med. Chem., 2011, 54, 4638-4658.

Wu, D. et al. “A computational approach to design and evaluate enzymatic reaction pathways: application to 1-butanol production from pyruvate,” J. Chem. Inf. Model., 2011, 51, 1634-47.