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J Med Chem. 2006 Aug 10;49(16):4805-8.

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

Author information

1
Cancer Discovery, AstraZeneca R&D Boston, 35 Gatehouse Drive, Waltham Massachusetts 02451, USA. paul.lyne@astrazeneca.com

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.

PMID:
16884290
DOI:
10.1021/jm060522a
[Indexed for MEDLINE]

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