In silico prediction of drug-induced myelotoxicity by using Naïve Bayes method

Drug-induced myelotoxicity usually leads to decrease the production of platelets, red cells, and white cells. Thus, early identification and characterization of myelotoxicity hazard in drug development is very necessary. The purpose of this investigation was to develop a prediction model of drug-induced myelotoxicity by using a Naive Bayes classifier. For comparison, other prediction models based on support vector machine and single-hidden-layer feed-forward neural network methods were also established. Among all the prediction models, the Naive Bayes classification model showed the best prediction performance, which offered an average overall prediction accuracy of $$94 \pm 0.9~\%$$ for the training set and $$82 \pm 2.5~\%$$ for the external test set. The significant contributions of this study are that we first developed a Naive Bayes classification model of drug-induced myelotoxicity adverse effect using a larger scale dataset, which could be employed for the prediction of drug-induced myelotoxicity. In addition, several important molecular descriptors and substructures of myelotoxic compounds have been identified, which should be taken into consideration in the design of new candidate compounds to produce safer and more effective drugs, ultimately reducing the attrition rate in later stages of drug development.