A self-adaptive genetic algorithm-artificial neural network algorithm with leave-one-out cross validation for descriptor selection in QSAR study.
Based on the quantitative structure-activity relationships (QSARs) models developed by artificial neural networks (ANNs), genetic algorithm (GA) was used in the variable-selection approach with molecule descriptors and helped to improve the back-propagation training algorithm as well. The cross validation techniques of leave-one-out investigated the validity of the generated ANN model and preferable variable combinations derived in the GAs. A self-adaptive GA-ANN model was successfully established by using a new estimate function for avoiding over-fitting phenomenon in ANN training. Compared with the variables selected in two recent QSAR studies that were based on stepwise multiple linear regression (MLR) models, the variables selected in self-adaptive GA-ANN model are superior in constructing ANN model, as they revealed a higher cross validation (CV) coefficient (Q(2)) and a lower root mean square deviation both in the established model and biological activity prediction. The introduced methods for validation, including leave-multiple-out, Y-randomization, and external validation, proved the superiority of the established GA-ANN models over MLR models in both stability and predictive power. Self-adaptive GA-ANN showed us a prospect of improving QSAR model.
School of Chemistry and Chemical Engineering of Sun Yat-sen University, Guanzhou 510275, People's Republic of China.
Jingheng
J
Wu
Juan
J
Mei
Sixiang
S
Wen
Siyan
S
Liao
Jincan
J
Chen
Yong
Y
Shen
D000465:Algorithms; D016014:Linear Models; D008954:Models, Biological; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship