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@dominiquesydow dominiquesydow released this 22 Jul 17:07
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v1.0.0
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KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination.

This is the first KinFragLib release comprising the following resources as used/shown in the manuscript "Sydow, D., Schmiel, P., Mortier, J., and Volkamer, A. KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination."

  • Fragment library (as well as subsets of this fragment library tailored for recombination).
  • Combinatorial library (due to its size, the data is NOT part of this repository but the link to its deposition at zenodo is provided: https://zenodo.org/record/3956580).
  • Quick start notebook showing how to work with the fragment library.
  • Notebooks covering the analyses on fragment and combinatorial libraries as shown in the associated paper.
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