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

被引：556

作者：

Lyne, Paul D. ^{[1
]}

Lamb, Michelle L. ^{[1
]}

Saeh, Jamal C. ^{[1
]}

机构：

[1] AstraZeneca R&D Boston, Canc Discovery, Waltham, MA 02451 USA

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2006年 / 49卷 / 16期

关键词：

D O I：

10.1021/jm060522a

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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.

引用

页码：4805 / 4808

页数：4

共 23 条

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