Data for: Predicting the Impacts of Mutations on Protein-Ligand Affinity Based on Molecular Dynamics Simulations and Machine Learning Methods

Published: 13-12-2020| Version 12 | DOI: 10.17632/nwmyvyyy2v.12
Debby D. Wang


Statistics of the original data set, including the mutation type, the ID of the corresponding mutant in the protein data bank (PDB), the PDB ID of the wild type protein, the ID of the ligand, the type of ligand-binding sites (multiple or single), the impact of mutation on the protein-ligand affinity (decreased or increased) and the affinity fold change. For mutation types, XIY means a substitution from residue X to residue Y at position I, and XIY/AIIB indicates a dual mutation at positions I and II.