Webinar: In Silico Transporter Modeling
We are very grateful to our colleagues from Edelweiss Connect for giving us the opportunity to present our Transporter Models and its role in computational toxicology in their SaferWorldbyDesign webinar series on April 16th, 2020 at 10 am CEST!
SaferWorldbyDesign Webinar: In silico transporter modeling and its role in computational toxicology
Dr. Gerhard F. Ecker, Phenaris GmbH, Vienna, Austria
Transmembrane transporters not only play a major role in ADME but they are also increasingly linked to toxicity. In this Webinar, Gerhard Ecker will outline computational approaches to predict the transporter interaction profile of compounds in order to minimize the risk of failures in drug development. Methods presented comprise classical machine learning models as well as deep learning approaches. The latter were also used to overcome insufficient size and imbalancy of toxicity datasets. A combined use of structure-based methods for prediction of molecular initiating events and machine learning led to a model for mitochondrial toxicity. Leveraging complex data analysis pursued with KNIME workflows allows the creation of compound-pathway interaction fingerprints linked to hepatotoxicity and cardiotoxicity. Finally, ToxPHACTS, a data driven tool for toxicological read across will be presented.