Application of a genetic algorithm and an artificial neural network for global prediction of the toxicity of phenols to Tetrahymena pyriformis

摘要

Genetic algorithm (multiparameter linear regression; GA-MLR) and genetic algorithm-artificial neural network (GA-ANN) global models have been used for prediction of the toxicity of phenols to Tetrahymena pyriformis. The data set was divided into 150 molecules for training, 50 molecules for validation, and 50 molecules for prediction sets. A large number of descriptors were calculated and the genetic algorithm was used to select variables that resulted in the best-fit to models. The six molecular descriptors selected were used as inputs for the models. The MLR model was validated using leave-one-out, leave-group-out cross-validation and external test set. A three-layered feed forward ANN with back-propagation of error was generated using six molecular descriptors appearing in the MLR model. Comparison of the results obtained using the ANN model with those from the MLR revealed the superiority of the ANN model over the MLR. The root mean square error of the training, validation, and prediction sets for the ANN model were calculated to be 0.224, 0.202, and 0.224 and correlation coefficients (r2) of 0.926, 0.943, and 0.925 were obtained. The improvements are because of non-linear correlations of the toxicity of the compounds with the descriptors selected. The prediction ability of the GA-ANN global model is much better than that of previously proposed models.