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

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.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Lyne PD,Lamb ML,Saeh JC

doi

10.1021/jm060522a

subject

Has Abstract

pub_date

2006-08-10 00:00:00

pages

4805-8

issue

16

eissn

0022-2623

issn

1520-4804

journal_volume

49

pub_type

杂志文章

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