Latest updates

Read about KinFragLib in JCIM

2020.11.06 · By Dominique Sydow

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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KinFragLib is online!

2020.08.24 · By Dominique Sydow

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.

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We Are Online!

2020.06.18 · By Andrea Volkamer

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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