Protein-ligand interactions are an essential part of research in structural bioinformatics and drug discovery. Tools such as the Protein-Ligand Interaction Profiler (PLIP) enable us to get detailed interaction profiles for single structures. However, combining this data for multiple structures of a protein to identify possible interaction hotspots across them, e.g. when bound to different ligands, remains difficult. The aim of PLIPify is to create and visualize a fingerprint that represents the protein-ligand interaction frequencies over multiple structures of the same protein.
Note that full credits for protein-ligand profile computation go to PLIP (Salentin et al. 2015, Adasme et al. 2021). PLIPify provides a wrapper around PLIP, which allows to digest multiple structures at once, performs the mapping of the individual profiles to fingerprints and reports protein-ligand interaction frequencies.
- William Glass · Chodera Lab