Effects of conformational dynamics on predicted protein druggability

被引：44

作者：

Brown, Scott P. ^{[1
]}

Hajduk, Philip J. ^{[1
]}

机构：

[1] Abbott Labs, Global Pharamceut Res & Dev, Abbott Pk, IL 60064 USA

来源：

CHEMMEDCHEM | 2006年 / 1卷 / 01期

关键词：

Conformation analysis; Drug delivery; Druggability; Molecular dynamics;

D O I：

10.1002/cmdc.200500013

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Drug targeting: The incorporation of protein binding-pocket fluctuations into the calculation of protein druggability improves the agreement between experimental data and predictions based on assessment of static protein structures alone. The predicted druggability of Bcl-xL benefits from the incorporation of multiple conformations taken from molecular dynamics simulation, which captures fluctuations in binding pocket shape and size (two such structures shown in A and B).

引用

页码：70 / +

页数：4

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