Pattern recognition and massively distributed computing

被引：17

作者：

Davies, EK ^{[1
]}

Glick, M ^{[1
]}

Harrison, KN ^{[1
]}

Richards, WG ^{[1
]}

机构：

[1] Univ Oxford, Dept Chem, Cent Chem Lab, Oxford OX1 3QH, England

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2002年 / 23卷 / 16期

关键词：

inhibitors; protein binding sites; anthrax; distributed computing; screensavers; anti-cancer;

D O I：

10.1002/jcc.10107

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A feature of Peter Kollman's research was his exploitation of the latest computational techniques to devise novel applications of the free energy perturbation method. He would certainly have seized upon the opportunities offered by massively distributed computing. Here we describe the use of over a million personal computers to perform virtual screening of 3.5 billion druglike molecules against protein targets by pharmacophore pattern matching, together with other applications of pattern recognition such as docking ligands without any a priori knowledge about the binding site location. (C) 2002 Wiley Periodicals, Inc.

引用

页码：1544 / 1550

页数：7

共 41 条

[1] The Protein Data Bank [J].

Berman, HM ;

Westbrook, J ;

Feng, Z ;

Gilliland, G ;

Bhat, TN ;

Weissig, H ;

Shindyalov, IN ;

Bourne, PE .

NUCLEIC ACIDS RESEARCH, 2000, 28 (01) :235-242

[2] Docking of glycosaminoglycans to heparin-binding proteins: Validation for aFGF, bFGF, and antithrombin and application to IL-8 [J].

Bitomsky, W ;

Wade, RC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (13) :3004-3013

[3]

DAVIES EB, UNPUB

[4] Heparin structure and interactions with basic fibroblast growth factor [J].

Faham, S ;

Hileman, RE ;

Fromm, JR ;

Linhardt, RJ ;

Rees, DC .

SCIENCE, 1996, 271 (5252) :1116-1120

[5] Modelling protein docking using shape complementarity, electrostatics and biochemical information [J].

Gabb, HA ;

Jackson, RM ;

Sternberg, MJE .

JOURNAL OF MOLECULAR BIOLOGY, 1997, 272 (01) :106-120

[6] A stochastic algorithm for global optimization and for best populations: A test case of side chains in proteins [J].

Glick, M ;

Rayan, A ;

Goldblum, A .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2002, 99 (02) :703-708

[7] Pinpointing anthrax-toxin inhibitors [J].

Glick, M ;

Grant, GH ;

Richards, WG .

NATURE BIOTECHNOLOGY, 2002, 20 (02) :118-119

[8] Identification of ligand binding sites on proteins using a multi-scale approach [J].

Glick, M ;

Robinson, DD ;

Grant, GH ;

Richards, WG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (10) :2337-2344

[9]

GLICK M, IN PRESS J MED CHEM

[10] AUTOMATED DOCKING OF SUBSTRATES TO PROTEINS BY SIMULATED ANNEALING [J].

GOODSELL, DS ;

OLSON, AJ .

PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1990, 8 (03) :195-202

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