Tutorials

Addressing Toxicity Risk in Multi-Parameter Optimisation

Oct 16, 2013

Addressing Toxicity Risk in Multi-Parameter Optimisation

Oct 16, 2013

In this example we will illustrate how knowledge-based predictions of toxicity can be used within a MPO environment to guide the selection and design of compounds with a good balance of properties and reduced risk of toxicity. We will explore a library of compounds with COX2 inhibition data, with the goal of identifying a high quality lead series, using StarDrop’s Probabilistic Scoring to integrate experimental data, predicted ADME properties from the ADME QSAR module and predictions of toxicity risk from the Derek Nexus module.

To try this example yourself, download the example project file and follow the step-by-step guidelines in this PDF.

Please note that the tutorial explores core features of StarDrop and the Derek Nexus and ADME QSAR modules. If you don’t have access to these modules and would like to arrange a free trial license, please email us at info@optibrium.com

You can also watch a video of this tutorial here, others that might interest you can be found in the tutorials section of our video archive.

Please note that this video was recorded with an earlier version of StarDrop, so there may be small differences in appearance, however the process demonstrated is unchanged.