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

Chemistry

Natural Products Chemistry & Research

Author(s): Lyne PD, Lamb ML, Saeh JC

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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. This article was published in J Med Chem and referenced in Natural Products Chemistry & Research

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