ADMET Predictor® Tutorial Series: Toxicity Predictions

Authors: Lawless M
Software: ADMET Predictor®
Division: Cheminformatics

Explore the deep toxicity modeling capabilities of ADMET Predictor®. This video details the software’s approach to predicting critical safety endpoints, including cardiac toxicity via hERG classification and PIC50 models, and mutagenicity using 11 different Ames test strains with and without metabolic activation. The tutorial explains the derivation of Mute Risk and Tox Risk, which are qualitative estimates that combine multiple risk factors—such as rat acute toxicity, hepatotoxicity (HEP X), and carcinogenicity—into a single actionable score. Additionally, the video provides technical insights into how out-of-scope predictions and fractional penalties are calculated to ensure robust and transparent risk assessments.