Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction

The Ames mutagenicity test constitutes the most frequently used assay to estimate the mutagenic potential of drug candidates. While this test employs experimental results using various strains of Salmonella typhimurium, the vast majority of the published in silico models for predicting mutagenicity do not take into account the test results of the individual experiments conducted for each strain. Instead, such QSAR models are generally trained employing overall labels (i.e. Recently, neural-based models combined with multi-task learning strategies have yielded interesting results in different domains, given their capabilities to model multi-target functions. In this scenario, we propose a novel neural-based QSAR model to predict mutagenicity that leverages experimental results from different strains involved in the Ames test by means of a multi-task learning approach.