livertox-crt-2015

This repository contains supporting data, code and analysis for our recent manuscript on predicting rodent hepatotoxicity using chemical structure and bioactivity data (J. Liu, K. Mansouri, R. S. Judson, M. T. Martin, H. Hong, M. Chen, X. Xu, R. S. Thomas, and I. Shah, “Predicting hepatotoxicity using ToxCast in vitro bioactivity and chemical structure,” Chem. Res. Toxicol., vol. 28, no. 4, pp. 738–751, Apr. 2015). We implemented the machine learning approach described in this manuscript using Python and by relying extensively on the scikit-learn package. The analysis was conducted in an ipython notebook (now called jupyter).