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Drug Discovery Predictive Toxicology Application I: Prioritizing compounds

A tutorial on a potential application of the OpenTox Framework in drug discovery.

By: Roman Affentranger (Douglas Connect) and Nina Jeliazkova (IdeaConsult)


The OpenTox framework can be of use in a drug discovery environment in different ways. This tutorial illustrates the potential use case of using predictive toxicology models in OpenTox to prioritize compounds in a drug discovery application.

An example of a predictive toxicology application in drug discovery is provided here using the data on antimalarial compounds made available at the ChEMBL Neglected Tropical Disease (NTD) archive ( In this tutorial example, the antimalarial compounds are prioritized based on a strongly conservative model for predicting oral toxicity. Experimentally-determined cytotoxicities against human cells of the compounds predicted to be safe are further examined, and their mutagenicities predicted. Sites of cytochrome P450 metabolism are predicted for selected compounds with no mutagenicity alerts, low human cytotoxicity, but high anti-malarial activity.

The tutorial is available following the links below, or as PDF for download (NOTE: The PDF version is outdated. We will replace it with a current version shortly).

Step 1: Predicting Oral Toxicity

Step 2: Analyse Cytotoxicities of the Cramer Class I compounds

Step 3: Predicting the Mutagenicity of the Selected Compounds

Step 4: Predicting Sites of Cytochrome P450 Metabolism

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