Incorporating protein flexibility into docking and structure-based drug design

被引：25

作者：

Barril, Xavier ^{[1
,2
]}

Fradera, Xavier ^{[3
]}

机构：

[1] ICREA, Barcelona 08028, Spain

[2] Univ Barcelona, Fac Farm, Dept Fis Quim, E-08028 Barcelona, Spain

[3] Organon Labs Ltd, Organon Res Scotland, Dept Med Chem, Newhouse ML1 5SH, Lancs, England

来源：

EXPERT OPINION ON DRUG DISCOVERY | 2006年 / 1卷 / 04期

关键词：

allostery; conformational flexibility; docking; induced-fit; structure-based drug design;

D O I：

10.1517/17460441.1.4.335

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

The use of structure in drug design has become widespread, mainly thanks to recent advances in crystallography. Nevertheless, biological macromolecules are intrinsically flexible and it is increasingly evident that their function depends critically on both their structure and dynamics. In this review the authors discuss the implications of protein flexibility for drug design and review recent progress in incorporating protein flexibility into docking and structure-based drug design.

引用

页码：335 / 349

页数：15

共 113 条

[11]

Barril X, 2004, MINI-REV MED CHEM, V4, P779

[12]

Barril X, 2006, RSC BIOMOLEC SCI, P54

[13] Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase [J].