Robust QSAR models using Bayesian regularized neural networks

被引：202

作者：

Burden, FR ^{[1
]}

Winkler, DA

机构：

[1] Monash Univ, Dept Chem, Clayton, Vic 3168, Australia

[2] CSIRO, Div Mol Sci, Clayton, Vic 3169, Australia

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 1999年 / 42卷 / 16期

关键词：

D O I：

10.1021/jm980697n

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

We describe the use of Bayesian regularized artificial neural networks (BRANNs) in the development of QSAR models. These networks have the potential to solve a number of problems which arise in QSAR modeling such as: choice of model; robustness of model; choice of validation set; size of validation effort; and optimization of network architecture. The application of the methods to QSAR of compounds active at the benzoaiazepine and muscarinic receptors is illustrated.

引用

收藏

页码：3183 / 3187

页数：5

相关论文

共 37 条

[1] Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? [J].

Ajay ;

Walters, WP ;

Murcko, MA .

JOURNAL OF MEDICINAL CHEMISTRY, 1998, 41 (18) :3314-3324

[2] SYNTHESIS OF NOVEL 3-SUBSTITUTED BETA-CARBOLINES AS BENZODIAZEPINE RECEPTOR LIGANDS - PROBING THE BENZODIAZEPINE RECEPTOR PHARMACOPHORE [J].

ALLEN, MS ;

HAGEN, TJ ;

TRUDELL, ML ;

CODDING, PW ;

SKOLNICK, P ;

COOK, JM .

JOURNAL OF MEDICINAL CHEMISTRY, 1988, 31 (09) :1854-1861

[3]

[Anonymous], MED CHEM RES

[4] IMIDAZO[1,2-B]PYRIDAZINES .17. SYNTHESIS AND CENTRAL-NERVOUS-SYSTEM ACTIVITY OF SOME 6-(ALKYLTHIO AND CHLORO)-3-(METHOXY, UNSUBSTITUTED AND BENZAMIDOMETHYL)-2-ARYLIMIDAZO[1,2-B]PYRIDAZINES CONTAINING METHOXY, METHYLENEDIOXY AND METHYL SUBSTITUENTS [J].

BARLIN, GB ;

DAVIES, LP ;

DAVIS, RA ;

HARRISON, PW .

AUSTRALIAN JOURNAL OF CHEMISTRY, 1994, 47 (11) :2001-2012

[5] ELECTRONIC FACTORS IN STRUCTURE-ACTIVITY RELATIONSHIP OF SOME 1,4-BENZODIAZEPIN-2-ONES [J].

BLAIR, T ;

WEBB, GA .

JOURNAL OF MEDICINAL CHEMISTRY, 1977, 20 (09) :1206-1210

[6]

Buntine W. L., 1991, Complex Systems, V5, P603

[7] Using artificial neural networks to predict biological activity from simple molecular structural considerations [J].

Burden, FR .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1996, 15 (01) :7-11

[8] SUBSTITUTED IMIDAZO[1,2-B]PYRIDAZINES - NEW COMPOUNDS WITH ACTIVITY AT CENTRAL AND PERIPHERAL BENZODIAZEPINE RECEPTORS [J].

DAVIES, LP ;

BARLIN, GB ;

IRELAND, SJ ;

NGU, MML .

BIOCHEMICAL PHARMACOLOGY, 1992, 44 (08) :1555-1561

[9]

*EIG RES INC, PLS TOOLB VERS 1 5

[10] STRUCTURE-ACTIVITY RELATIONSHIP STUDIES AT THE BENZODIAZEPINE RECEPTOR (BZR) - A COMPARISON OF THE SUBSTITUENT EFFECTS OF PYRAZOLOQUINOLINONE ANALOGS [J].

FRYER, RI ;

ZHANG, P ;

RIOS, R ;

GU, ZQ ;

BASILE, AS ;

SKOLNICK, P .

JOURNAL OF MEDICINAL CHEMISTRY, 1993, 36 (11) :1669-1673

← 1 2 3 4 →