Drug Discovery I

Drug Discovery I

A tutorial on a potential application of the OpenTox Framework in drug discovery, prioritizing compounds based on toxicity predictions. This tutorial illustrates the potential use case of using predictive toxicology models in OpenTox to prioritize compounds in a drug discovery application.

Prioritizing Compounds, Step 1

DD1 Prioritizing Compounds, Step 1: Predicting Oral Toxicity
Predicting Oral Toxicity

Important to understand the OpenTox framework is that everything is referred to by its URI. Every molecule, every feature, every algorithm, every model, etc., everything is identified by a URI. A key step, therefore, for a calculation carried out in OpenTox is to find out the URIs of the necessary "ingredients".

Prioritizing Compounds, Step 2

Analyse Cytotoxicities of the Cramer Class I compounds
Predicting the Mutagenicity

of the Selected Compounds

From the previous step we ended up with a list of compounds considered safe according to Cramer rules. The resulting table lists all the features of the compounds in the dataset. However, we would like to focus on the antimalarial activity and the human cytotoxicity only.