Document Report Card

ID: ALA1137239

Journal: J Med Chem

Title: Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring.

Authors: Lyne PD, Lamb ML, Saeh JC.

Abstract: The ability of molecular docking, using the program Glide and an MM-GBSA postdocking scoring protocol, to correctly rank a number of congeneric kinase inhibitors was assessed. The approach was successful for the cases considered and suggests that this may be useful for the design of inhibitors in the lead optimization phase of drug discovery.

CiteXplore: 16884290

DOI: 10.1021/jm060522a