Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up

被引：223

作者：

Rogers, D ^{[1
]}

Brown, RD ^{[1
]}

Hahn, M ^{[1
]}

机构：

[1] SciTeg Inc, San Diego, CA 92123 USA

来源：

JOURNAL OF BIOMOLECULAR SCREENING | 2005年 / 10卷 / 07期

关键词：

extended-connectivity fingerprints; Laplacian-modified Bayesian analysis; high-throughput screening; computational methods;

D O I：

10.1177/1087057105281365

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

This article describes the use of a combination of extended-connectivity fingerprints (ECFPs) and Laplacian-modified Bayesian analysis in a study of the inhibition of Escherichia coli dihydrofolate, reductase. The McMaster High-Throughput Z, Screening Lab at McMaster University proposed a competition to predict the hits in a separate test set of 50,000 compounds. Although the problem seemed best approached with 3D methods, the authors show that 2D methods offer surprisingly competitive results with a low computational cost.

引用

收藏

页码：682 / 686

页数：5

相关论文

共 10 条

[1] DARC SUBSTRUCTURE SEARCH SYSTEM - A NEW APPROACH TO CHEMICAL INFORMATION [J].

ATTIAS, R .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1983, 23 (03) :102-108

[2] Molecular similarity searching using atom environments, information-based feature selection, and a naive Bayesian classifier [J].

Bender, A ;

Mussa, HY ;

Glen, RC ;

Reiling, S .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (01) :170-178

[3] Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures [J].

Hert, J ;

Willett, P ;

Wilton, DJ ;

Acklin, P ;

Azzaoui, K ;

Jacoby, E ;

Schuffenhauer, A .

ORGANIC & BIOMOLECULAR CHEMISTRY, 2004, 2 (22) :3256-3266

[4] Combination of a naive Bayes classifier with consensus scoring improves enrichment of high-throughput docking results [J].

Klon, AE ;

Glick, M ;

Davies, JW .

JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (18) :4356-4359

[5] Finding more needles in the haystack: A simple and efficient method for improving high-throughput docking results [J].

Klon, AE ;

Glick, M ;

Thoma, M ;

Acklin, P ;

Davies, JW .

JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (11) :2743-2749

[6]

LABUTE P, 1999, P 1999 PAC S SING

[7] GENERATION OF A UNIQUE MACHINE DESCRIPTION FOR CHEMICAL STRUCTURES-A TECHNIQUE DEVELOPED AT CHEMICAL ABSTRACTS SERVICE [J].

MORGAN, HL .

JOURNAL OF CHEMICAL DOCUMENTATION, 1965, 5 (02) :107-&

[8] Greater than the sum of its parts: Combining models for useful ADMET prediction [J].

O'Brien, SE ;

de Groot, MJ .

JOURNAL OF MEDICINAL CHEMISTRY, 2005, 48 (04) :1287-1291

[9] Classification of kinase inhibitors using a Bayesian model [J].

Xia, XY ;

Maliski, EG ;

Gallant, P ;

Rogers, D .

JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (18) :4463-4470

[10] High throughput screening identifies novel inhibitors of Escherichia coli dihydrofolate reductase that are competitive with dihydrofolate [J].

Zolli-Juran, M ;

Cechetto, JD ;

Hartlen, R ;

Daigle, DM ;

Brown, ED .

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2003, 13 (15) :2493-2496