Dataset supporting the University of Southampton Doctoral Thesis "Relative Binding Free Energies for Drug Discovery: Applications to p38 MAP Kinase"

Abstract

Dataset supporting the University of Southampton Doctoral Thesis "Relative Binding Free Energies for Drug Discovery: Applications to p38 MAP Kinase". The data is presented in a zipped folder: PhD_SI.zip The data for Ch_3, includes scripts for work done in Chapter 3, including analysis and simulation scripts for running free energies in protocaller. Data provided for the full reparameterisation procedure for select ligands. The data for Ch_4 includes the data provided for all 10 xtal structures used in the NES workflow alongside pdb structure of all proteins and analysis scripts. The data for Ch_5 includes input setup files, post-processing, and analysis files for the FAST simulations in Chapter 5. All FAST simulation data. The data in the folder called General Simulation includes all ligand sdfs used in all chapters of work. There is also FEP_All.xlsx file that includes All FEP data used in the thesis. The data is accessible under CC BY license.

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