Collaborative Modeling Project for Androgen Receptor Activity

Collaborative project organized by the US EPA with toxicology scientists from 25 international QSAR groups making structure-based models for Androgen Receptor binding, agonist and antagonist activity. The QSAR models were based on a common training set of 1,746 chemicals compiled from 11 ToxCast/Tox21 HTS in vitro assays. Predictions of around 50,000 chemical substances.

Development of many QSAR models, and predictions of the 50,000 substances, integration of predictions. We have created 3 QSAR models for AR binding, agonism and antagonism, and submitted predictions for the 50,000 substances from all 3 models, and in 2018 contributed to scientific article soon to be submitted.