Toxicity prediction can provide important information for environmental protection. The toxicity predictions of 228 alcohols and phenols were performed by quantitative structure-activity relationship (QSAR). Feature selection can reduce the training time of modelling, improve the prediction accuracy and enhance the interpretability of a model. Both dependent variables (toxicity) and independent variables (molecular descriptors) of the QSAR data sets are usually continuous variables. The well-known feature selection method, minimal redundancy maximal relevance (mRMR) can eliminate redundancy an...
