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Code and data for the paper 'What makes a kinase promiscuous for inhibitors?'.
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1.AFFINITY_BASED_CLUSTERING
2.WT_SIMULATIONS
3.RESEEDING_WT_AND_MUTANTS
4.ALLOSTERIC_NETWORK
DATA_LICENSE
README.md
SOFTWARE_LICENSE

README.md

DDR1 and kinase promiscuity materials

Code and data for the paper 'What makes a kinase promiscuous for inhibitors?'.

This site hosts data, scripts, and figures for the following publication:

What makes a kinase promiscuous for inhibitors?

Sonya M. Hanson, George Georghiou, Manish K. Thakur, W. Todd Miller, Joshua S. Rest, John D. Chodera, Markus A. Seeliger

DOI:

Complete Folding@home simulation data analyzed for this publication is available via the Open Science Framework.

License

  • The software in this repository is made available under the MIT License - a copy of this license is provided as SOFTWARE_LICENSE
  • The data in this repository is made available under the CC BY 4.0 License - a copy of this license is provided as DATA_LICENSE

Manifest

  • AFFINITY_BASED_CLUSTERING/ - all of the scripts and jupyter notebooks used to analyze the binding affinity data of 406 kinases by 645 ligands from Drewry et al, 2017
  • WT_SIMULATIONS/ - all of the scripts used to set up and process the simulation data for wild type DDR1
  • RESEEDING_WT_AND_MUTANTS/ - all of the scripts used to set up and process the simulation data for reseeded WT and mutant DDR1
  • ALLOSTERIC_NETWORK/ - all of the scripts and results relevant to the network of residues enriched in the 8 promiscuous kinases over all other kinases
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