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.
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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.
Thanks to all co-authors for working together on this project with such enthusiasm: Dominique Sydow, Paula Schmiel, Jérémie Mortier, and Andrea Volkamer.
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For obvious reasons, this edition will be online. It will take place on 2020.07.23. Check the struc2drug section for more details!
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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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Join us in our collective effort to better understand CoViD-19.
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