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
Complete Folding@home simulation data analyzed for this publication is available via the Open Science Framework.
- The software in this repository is made available under the MIT License - a copy of this license is provided as
- The data in this repository is made available under the CC BY 4.0 License - a copy of this license is provided as
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