Statistical potentials and scoring functions applied to protein-ligand binding

被引：136

作者：

Gohlke, H ^{[1
]}

Klebe, G ^{[1
]}

机构：

[1] Univ Marburg, Dept Pharmaceut Chem, D-35032 Marburg, Germany

来源：

CURRENT OPINION IN STRUCTURAL BIOLOGY | 2001年 / 11卷 / 02期

关键词：

D O I：

10.1016/S0959-440X(00)00195-0

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

In virtual screening, small-molecule ligands are docked into protein binding sites and their binding affinity is predicted. Knowledge-based, regression-based and first-principle-based methods have been developed to rank computer-generated binding modes. As a result of stilt existing deficiencies, a best compromise might be the combination of several scoring schemes into a consensus scaring approach.

引用

页码：231 / 235

页数：5

共 61 条

[51]

Shimada J, 2000, PROTEIN SCI, V9, P765

[52]

Shoichet BK, 1999, PROTEINS, V34, P4, DOI 10.1002/(SICI)1097-0134(19990101)34:1<4::AID-PROT2>3.0.CO

[53]

2-6

[54] CALCULATION OF CONFORMATIONAL ENSEMBLES FROM POTENTIALS OF MEAN FORCE - AN APPROACH TO THE KNOWLEDGE-BASED PREDICTION OF LOCAL STRUCTURES IN GLOBULAR-PROTEINS [J].

SIPPL, MJ .

JOURNAL OF MOLECULAR BIOLOGY, 1990, 213 (04) :859-883

[55] A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors [J].

So, SS ;

Karplus, M .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1999, 13 (03) :243-258

[56]

SOOKHEE H, 2000, J COMPUT AID MOL DES, V14, P435

[57] Modifications of the scoring function in FlexX for virtual screening applications [J].

Stahl, M .

PERSPECTIVES IN DRUG DISCOVERY AND DESIGN, 2000, 20 (01) :83-98

[58]

Stahl M., 2000, VIRTUAL SCREENING BI, P229

[59] Scoring functions: A view from the bench [J].

Tame, JRH .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1999, 13 (02) :99-108

[60] Prediction of ligand-receptor binding thermodynamics by free energy force field three-dimensional quantitative structure-activity relationship analysis: Applications to a set of glucose analogue inhibitors of glycogen phosphorylase [J].

Venkatarangan, P ;

Hopfinger, AJ .

JOURNAL OF MEDICINAL CHEMISTRY, 1999, 42 (12) :2169-2179

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