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.
Please note that the tutorial explores core features of StarDrop and the ADME QSAR module. If you don’t have access to this module and would like to arrange a free trial license, please email us at [email protected]
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.