Our KinFragLib project is now published in the Journal of Chemical Modeling and Information: “KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination” (DOI: 10.1021/acs.jcim.0c00839). Kinases are one of the most studied drug targets, resulting in an amount of available data too large to be analyzed manually. In the KinFragLib project, a precise cartography of the ATP-binding site guides the fragmentation of cocrystallized kinase ligands by subpockets. The resulting kinase-focused fragment library allows the analysis of the chemical space by subpocket and is a rich source of inspiration for building novel kinase inhibitors.
We are happy to present the results of our KinFragLib project. Aiming to explore and extend the chemical space of kinase inhibitors, we propose a novel subpocket-guided fragmentation and recombination strategy. Take a look at our preprint on ChemRxiv to find our more: “KinFragLib: Exploring the kinase inhibitor space using subpocket-focused fragmentation and recombination”. You can find the reported fragment and combinatorial libraries including all analyses notebooks on our GitHub repository.
For obvious reasons, this edition will be online. It will take place on 2020.07.23. Check the struc2drug section for more details!
We have been working on our new website for a few months and we can finally say that we are happy to announce we are going live! Special thanks to Jaime Rodríguez-Guerra for putting this together!
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