Applying med chem transformations and multi-parameter optimisation
Summary This article on applying med chem transformations and multi-parameter optimisation describes the concepts and algorithms underlying StarDrop’s Nova module. We’ve developed…
This worked example uses Inspyra™ to interactively explore optimisation strategies to achieve a selective inhibitor of DPP-4 with appropriate physicochemical properties. Starting from a data set of compounds representing three chemical series based on pyrrolidine, cyanopyrrolidine, piperazine and 1,4-diazepane cores, we will explore approaches to expand on the diversity of compounds in the data set and consider design strategies around a specific compound of interest.
Would you like to try it yourself?
To try this example yourself, download the example project file and follow the step-by-step guidelines.
Please note that the tutorial explores core features of StarDrop and the Inspyra and ADME QSAR modules. If you don’t have access to this module and would like to arrange a trial, please email us at info@optibrium.com
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