Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring
Paul D. LyneCancer Discovery, AstraZeneca R&D Boston, 35 Gatehouse Drive, Waltham Massachusetts 02451Michelle L. LambCancer Discovery, AstraZeneca R&D Boston, 35 Gatehouse Drive, Waltham Massachusetts 02451Jamal SaehCancer Discovery, AstraZeneca R&D Boston, 35 Gatehouse Drive, Waltham Massachusetts 02451
2006en
ABI
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.
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Cited by 20 references