Neural network studies .2. Variable selection

被引:136
作者
Tetko, IV
Villa, AEP
Livingstone, DJ
机构
[1] UNIV LAUSANNE,FAC MED,INST PHYSIOL,LAB NEUROHEURIST,CH-1005 LAUSANNE,SWITZERLAND
[2] CHEMQUEST,STEEPLE MORDEN SG8 0LP,HERTS,ENGLAND
[3] UNIV PORTSMOUTH,CTR MOL DESIGN,PORTSMOUTH PO1 2EG,HANTS,ENGLAND
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1996年 / 36卷 / 04期
关键词
D O I
10.1021/ci950204c
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Quantitative structure-activity relationship (QSAR) studies usually require an estimation of the relevance of a very large set of initial variables. Determination of the most important variables allows theoretically a better generalization by all pattern recognition methods. This study introduces and investigates five pruning algorithms designed to estimate the importance of input variables in feed-forward artificial neural network trained by back propagation algorithm (ANN) applications and to prune nonrelevant ones in a statistically reliable way. The analyzed algorithms performed similar variable estimations for simulated data sets, but differences were detected for real QSAR examples, Improvement of ANN prediction ability was shown after the pruning of redundant input variables. The statistical coefficients computed by ANNs for QSAR examples were better than those of multiple linear regression. Restrictions of the proposed algorithms and the potential use of ANNs are discussed.
引用
收藏
页码:794 / 803
页数:10
相关论文
共 45 条
[1]  
Aivazyan S. A., 1989, Applied Statistics. Classification and Dimensionality Reduction
[2]   HEURISTIC COMBINATORIAL OPTIMIZATION BY SIMULATED DARWINIAN EVOLUTION - A POLYNOMIAL-TIME ALGORITHM FOR THE TRAVELING SALESMAN PROBLEM [J].
AMBATI, BK ;
AMBATI, J ;
MOKHTAR, MM .
BIOLOGICAL CYBERNETICS, 1991, 65 (01) :31-35
[3]  
[Anonymous], 3D QSAR DRUG DESIGN
[4]  
[Anonymous], MED CHEM RES
[5]   NEURAL NETWORK STUDIES .1. ESTIMATION OF THE AQUEOUS SOLUBILITY OF ORGANIC-COMPOUNDS [J].
BODOR, N ;
HARGET, A ;
HUANG, MJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (25) :9480-9483
[6]   OPTIMAL MINIMAL NEURAL INTERPRETATION OF SPECTRA [J].
BORGGAARD, C ;
THODBERG, HH .
ANALYTICAL CHEMISTRY, 1992, 64 (05) :545-551
[7]   FAST GENETIC SELECTION OF FEATURES FOR NEURAL NETWORK CLASSIFIERS [J].
BRILL, FZ ;
BROWN, DE ;
MARTIN, WN .
IEEE TRANSACTIONS ON NEURAL NETWORKS, 1992, 3 (02) :324-328
[8]  
Chauvin Y., 1989, ADV NEURAL INFORMATI, P519
[9]   COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) .1. EFFECT OF SHAPE ON BINDING OF STEROIDS TO CARRIER PROTEINS [J].
CRAMER, RD ;
PATTERSON, DE ;
BUNCE, JD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (18) :5959-5967
[10]  
FOGEL DB, 1993, P 2 ANN C EV PROGR, P56