In this article, ‘Addressing toxicity risk when designing and selecting compounds in early drug discovery‘, we discuss the application of expert knowledge-based predictions of toxicity. We highlight how they can be used with multi-parameter optimisation, to guide the design and selection of high quality compounds with a reduced risk of toxicity, early in the drug discovery process.
M. D. Segall, C. Barber, Drug Discovery Today, 2014, 19(5), pp. 688-693
DOI: 10.1016/j.drudis.2014.01.006
For more information on how StarDrop can support you in minimising toxicity risk, take a look at our Derek Nexus StarDrop module or try out a tutorial walkthrough for yourself.
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…
