webinar recording: computational toxicology - from models to workflows

27.03.2020

On March 19, Gerhard Ecker held a webinar at BioSolveIT on computational approaches to minimize the risk of failures due to toxicity. Rewatch his presentation here.

The development of a new drug currently takes 10-12 years, with costs of around €2bn. The main reasons for failures comprise a lack of efficacy and unforeseen toxicity.

In this webinar, Professor Ecker from Vienna University and 'Master Mind' of his recently founded company "Phenaris" will outline computational approaches to minimize the risk of failures due to toxicity. These comprise classical machine learning models to predict certain toxicity endpoints such as cholestasis, as well as deep learning approaches to overcome insufficient size and imbalance of toxicity datasets.

Integration of structure-based methods for the prediction of molecular initiating events with machine learning and pharmacophore modeling is outlined for the use case of mitochondrial toxicity. Leveraging complex data analysis pursued with KNIME workflows allows to create compound-pathway interaction fingerprints and link them to hepatotoxicity and cardiotoxicity. Finally, ToxPHACTS, a data-driven tool for toxicological read-across will be presented.

 More News

News
 

From 4th to 7th of October 2021, the 6th RESOLUTE Consortium Meeting took place in Basel (Switzerland) and virtually. Around 100 participants joined...

Publication
 

Path4Drug: Data Science Workflow for Identification of Tissue-Specific Biological Pathways Modulated by Toxic Drugs

Event
 

A big thank you to all speakers, workshop organizers, sponsors and of course to all of our participants. Our summer school would not be the same...