The Design and Docking of Virtual Compound Libraries to Structures of Drug Targets

被引：25

作者：

Anderson, Amy C. ^{[1
]}

Wright, Dennis L. ^{[1
]}

机构：

[1] Dartmouth Coll, Dept Chem, Hanover, NH 03755 USA

来源：

CURRENT COMPUTER-AIDED DRUG DESIGN | 2005年 / 1卷 / 01期

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

Virtual screening; structure-based drug design; library design; drug discovery; diversity; filtering; ligand binding; docking;

D O I：

10.2174/1573409052952279

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

This review provides a detailed analysis of the use of virtual library screening (VLS) in the drug discovery process. The first part is intended as a larger overview of the integrated VLS process. Small molecule and target macromolecule considerations will be described separately and will be subsequently integrated in a discussion of docking, scoring and evaluation. The second half of the review will focus on recent case studies that use VLS as part of an integrated drug discovery program. The case studies will illustrate the range of possible targets in VLS, provide an account of inclusive methodology and reveal the expectations for realistic goals. Recent efforts provide compelling evidence that VLS is successful when practiced in an integrated fashion involving synthetic, structural and computational expertise.

引用

收藏

页码：103 / 127

页数：25

相关论文

共 118 条

[1] Combinatorial informatics in the post-genomics era [J].

Agrafiotis, DK ;

Lobanov, VS ;

Salemme, FR .

NATURE REVIEWS DRUG DISCOVERY, 2002, 1 (05) :337-346

[2] The process of structure-based drug design [J].

Anderson, AC .

CHEMISTRY & BIOLOGY, 2003, 10 (09) :787-797

[3] 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

[4] Small-molecule inhibitors of protein-protein interactions: Progressing towards the dream [J].

Arkin, MR ;

Wells, JA .

NATURE REVIEWS DRUG DISCOVERY, 2004, 3 (04) :301-317

[5] Binding of small molecules to an adaptive protein-protein interface [J].

Arkin, MR ;

Randal, M ;

DeLano, WL ;

Hyde, J ;

Luong, TN ;

Oslob, JD ;

Raphael, DR ;

Taylor, L ;

Wang, J ;

McDowell, RS ;

Wells, JA ;

Braisted, AC .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2003, 100 (04) :1603-1608

[6] Novel inhibitors of an emerging target in Mycobacterium tuberculosis;: Substituted thiazolidinones as inhibitors of dTDP-rhamnose synthesis [J].

Babaoglu, K ;

Page, MA ;

Jones, VC ;

McNeil, MR ;

Dong, CJ ;

Naismith, JH ;

Lee, RE .

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2003, 13 (19) :3227-3230

[7] The design of combinatorial libraries using properties and 3D pharmacophore fingerprints [J].

Beno, BR ;

Mason, JS .

DRUG DISCOVERY TODAY, 2001, 6 (05) :251-258

[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] Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening [J].

Boehm, HJ ;

Boehringer, M ;

Bur, D ;

Gmuender, H ;

Huber, W ;

Klaus, W ;

Kostrewa, D ;

Kuehne, H ;

Luebbers, T ;

Meunier-Keller, N .

JOURNAL OF MEDICINAL CHEMISTRY, 2000, 43 (14) :2664-2674

[10] Modern computational chemistry and drug discovery: structure generating programs [J].

Bohacek, RS ;

McMartin, C .

CURRENT OPINION IN CHEMICAL BIOLOGY, 1997, 1 (02) :157-161

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