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 guide.
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 trial license, please email us at info@optibrium.com
This peer-reviewed article, published in the Journal of Medicinal Chemistry, describes how identifying sensitive criteria can highlight new avenues for exploration, and assist us in avoiding missed opportunities
Try Matched Series Analysis in this follow-along tutorial
Summary In this drug optimisation article, co-authored with Pfizer we discuss new ‘rule induction’ methods. These explore complex data to…
