Modifications of the scoring function in FlexX for virtual screening applications

被引：29

作者：

Stahl, M ^{[1
]}

机构：

[1] F Hoffmann La Roche & Co Ltd, Pharmaceut Res, CH-4070 Basel, Switzerland

来源：

PERSPECTIVES IN DRUG DISCOVERY AND DESIGN | 2000年 / 20卷 / 01期

关键词：

docking; hydrogen bonds; scoring; virtual screening;

D O I：

10.1023/A:1008724921888

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A modification of the hydrogen bond score in the docking program FlexX is presented. Hydrogen bonds formed in inaccessible regions of protein cavities thereby gain larger weight than others formed at the protein surface. The modified scoring function is tested with thrombin as a target. Secondly, a recently published knowledge-based scoring function is compared to the FlexX scoring function in several database ranking experiments.

引用

页码：83 / 98

页数：16

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