Machine learning to predict toxicity of compounds

Abstract

Toxicology studies are subject to several concerns, and they raise the importance of an early detection of the potential for toxicity of chemical compounds which is currently evaluated through in vitro assays assessing their bioactivity, or using costly and ethically questionable in vivo tests on animals. Thus we investigate the prediction of the bioactivity of chemical compounds from their physico-chemical structure, and propose that it be automated using machine learning (ML) techniques based on data from in vitro assessment of several hundred chemical compounds. We provide the results of tests with this approach using several ML techniques, using both a restricted dataset and a larger one. Since the available empirical data is unbalanced, we also use data augmentation techniques to improve the classification accuracy, and present the resulting improvements.