PSnpBind: a database of mutated binding site protein-ligand complexes constructed using a multithreaded virtual screening workflow.

ABSTRACT: A key concept in drug design is how natural variants, especially the ones occurring in the binding site of drug targets, affect the inter-individual drug response and efficacy by altering binding affinity. These effects have been studied on very limited and small datasets while, ideally, a large dataset of binding affinity changes due to binding site single-nucleotide polymorphisms (SNPs) is needed for evaluation. However, to the best of our knowledge, such a dataset does not exist. Thus, a reference dataset of ligands binding affinities to proteins with all their reported binding sites' variants was constructed using a molecular docking approach. Having a large database of protein-ligand complexes covering a wide range of binding pocket mutations and a large small molecules' landscape is

SUBMITTER: Ammar A 

PROVIDER: S-EPMC8886843 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature