Below are selected publications from 2011; please check here to cite the use of LigPrep
- • Durdagi, S.; Duff, H.J.; Noskov, S.Y., "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
- • Du, J.; Sun, H.; Xi, L.; Li, J.; Yang, Y.; Liu, H.; Yao, X., "Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and Prime/MM-GBSA calculation," J. Comp. Chem., 2011, 32(13), 2800-2809
- • Wu, D.; Wang, Q.; Assary, R.S.; Broadbelt, L.J.; Krilov, G., "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
- • William, A.D.; Lee, A.C.-H.; Blanchard, S.; Poulsen, A.; Teo, E.L.; Nagaraj, H. 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
- • Albers, H.M.H.G.; Hendrickx, L.J.D.; van Tol, R.J.P.; Hausmann, J; Perrakis, A.; Ovaa, H., "Structure-based design of novel boronic acid-based inhibitors of autotaxin," J. Med. Chem., 2011, 54, 4619-26
- ö indicates papers (co)authored by Schrödinger scientist(s).