Quantitative structure - Activity relationship studies using gaussian processes

被引：63

作者：

Burden, FR ^{[1
]}

机构：

[1] Monash Univ, Sch Chem, Clayton, Vic 3800, Australia

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2001年 / 41卷 / 03期

关键词：

D O I：

10.1021/ci000459c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A Gaussian process method (GPM) is described and applied to the production of some QSAR models. These models have the potential to solve a number of problems which arise in QSAR modeling in that no parameters have to be supplied and only one hyperparameter is used in finding the optimal solution. The application of the method to QSAR is illustrated using data sets of compounds active at the benzodiazepine and muscarinic receptors as well as the data set of the toxicity of substituted benzenes to the ciliate, Tetrahymena Pyriformis.

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页码：830 / 835

页数：6

相关论文

共 37 条

[1] 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

[2]

BARBER D, BAYESIAN METHODS COM

[3] 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

[4] 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

[5] Robust QSAR models using Bayesian regularized neural networks [J].

Burden, FR ;

Winkler, DA .

JOURNAL OF MEDICINAL CHEMISTRY, 1999, 42 (16) :3183-3187

[6] A quantitative structure-activity relationships model for the acute toxicity of substituted benzenes to Tetrahymena pyriformis using Bayesian-regularized neural networks [J].

Burden, FR ;

Winkler, DA .

CHEMICAL RESEARCH IN TOXICOLOGY, 2000, 13 (06) :436-440

[7] Use of automatic relevance determination in QSAR studies using Bayesian neural networks [J].

Burden, FR ;

Ford, MG ;

Whitley, DC ;

Winkler, DA .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2000, 40 (06) :1423-1430

[8]

Cronin M T, 1995, SAR QSAR Environ Res, V3, P1, DOI 10.1080/10629369508233989

[9] Quantitative structure-activity analyses of nitrobenzene toxicity to Tetrahymena pyriformis [J].

Cronin, MTD ;

Gregory, BW ;

Schultz, TW .

CHEMICAL RESEARCH IN TOXICOLOGY, 1998, 11 (08) :902-908

[10] 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

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