Docking: Successes and challenges

被引：159

作者：

Mohan, V

Gibbs, AC

Cummings, MD

Jaeger, EP

DesJarlais, RL

机构：

[1] 3 Dimens Pharmaceut, Cedarbrook Corp Ctr, Cranbury, NJ 08512 USA

[2] 3 Dimens Pharmaceut, Eagleview Corp Ctr, Exton, PA 19341 USA

来源：

CURRENT PHARMACEUTICAL DESIGN | 2005年 / 11卷 / 03期

关键词：

D O I：

10.2174/1381612053382106

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

The state of the art of various computational aspects of docking-based virtual screening of database of small molecules is presented. The review encompasses the different search algorithms and the scoring functions used in docking methods and their applications to protein and nucleic acid drug targets. Recent progress made in the development and application of methods to include target flexibility are summarized. The fundamental issues and challenges involved in comparing various docking methods are discussed. Limitations of current technologies as well as future prospects are presented.

引用

收藏

页码：323 / 333

页数：11

相关论文

共 135 条

[1] ICM - A NEW METHOD FOR PROTEIN MODELING AND DESIGN - APPLICATIONS TO DOCKING AND STRUCTURE PREDICTION FROM THE DISTORTED NATIVE CONFORMATION [J].

ABAGYAN, R ;

TOTROV, M ;

KUZNETSOV, D .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1994, 15 (05) :488-506

[2] High-throughput docking for lead generation [J].

Abagyan, R ;

Totrov, M .

CURRENT OPINION IN CHEMICAL BIOLOGY, 2001, 5 (04) :375-382

[3]

Abseher R, 1998, PROTEINS, V31, P370

[4] Computational methods to predict binding free energy in ligand-receptor complexes [J].

Ajay ;

Murcko, MA .

JOURNAL OF MEDICINAL CHEMISTRY, 1995, 38 (26) :4953-4967

[5] Approaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand docking [J].

Anderson, AC ;

O'Neil, RH ;

Surti, TS ;

Stroud, RM .

CHEMISTRY & BIOLOGY, 2001, 8 (05) :445-457

[6] Rational design of selective submicromolar inhibitors of Tritrichomonas foetus hypoxanthine-guanine-xanthine phosphoribosyltransferase [J].

Aronov, AM ;

Munagala, NR ;

de Montellano, PRO ;

Kuntz, ID ;

Wang, CC .

BIOCHEMISTRY, 2000, 39 (16) :4684-4691

[7] Crystal structure of the ribonucleoprotein core of the signal recognition particle [J].

Batey, RT ;

Rambo, RP ;

Lucast, L ;

Rha, B ;

Doudna, JA .

SCIENCE, 2000, 287 (5456) :1232-+

[8] Protein-based virtual screening of chemical databases. II. Are homology models of G-protein coupled receptors suitable targets? [J].

Bissantz, C ;

Bernard, P ;

Hibert, M ;

Rognan, D .

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2003, 50 (01) :5-25

[9] Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations [J].

Bissantz, C ;

Folkers, G ;

Rognan, D .

JOURNAL OF MEDICINAL CHEMISTRY, 2000, 43 (25) :4759-4767

[10]

Böhm HJ, 1999, MED CHEM RES, V9, P445

← 1 2 3 4 5 6 7 8 9 10 →