Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring

• DOI: 10.1021/jm060522a
• Publication Date: 2006-07-19T13:00:40Z
• Authors: Paul D. Lyne; Michelle L. Lamb; Jamal C. Saeh
• Keywords: Docking (animal)

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