Addressing toxicity risk when designing and selecting compounds in early drug discovery
Summary In this article, ‘Addressing toxicity risk when designing and selecting compounds in early drug discovery‘, we discuss the application…
Seamlessly integrated with StarDrop’s Glowing Molecule visualisation, regions of compounds that trigger alerts are highlighted, helping to guide the redesign of your compounds to overcome liabilities. Derek Nexus models are dynamically linked to StarDrop’s interactive designer, generating instant feedback as you explore strategies to reduce the risk of toxicity.
Easy-to-use reporting makes it simple for chemists and expert toxicologists to collaborate in order to interpret and understand the relevance of a potential liability. Toxicity predictions can be given an appropriate weight in StarDrop’s Probabilistic Scoring to intuitively balance the reduction of toxicity risk with the other requirements for a successful, safe and efficacious drug in hit-to-lead and lead optimisation. The result? Effective, early decision-making regarding the prioritisation of chemistries in the drug discovery process.
Optibrium tools have proven instrumental during our lead optimisation programs and beyond. Particularly, the metabolism module provided valuable guidance on design level during optimisation cycles and substantially accelerated structure elucidation during Met-ID studies.
Dr. Florian Kloss, Head of Chemistry, Basilea, Switzerland
Derek Nexus is available as an optional module for StarDrop. If you’d like to try StarDrop and the Derek Nexus module, please complete the form simply complete the form for a free personalised demo and see how StarDrop fits your unique research need.
Our CCO, James Halle, talks about key considerations when budgeting for drug discovery software.
Summary In this article, ‘Addressing toxicity risk when designing and selecting compounds in early drug discovery‘, we discuss the application…
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.
In this demo we look at how it’s possible to use the Derek Nexus module with StarDrop to guide the design of…