VirtuousPocketome: a computational tool for screening protein-ligand complexes to identify similar binding sites.

ABSTRACT: Protein residues within binding pockets play a critical role in determining the range of ligands that can interact with a protein, influencing its structure and function. Identifying structural similarities in proteins offers valuable insights into their function and activation mechanisms, aiding in predicting protein-ligand interactions, anticipating off-target effects, and facilitating the development of therapeutic agents. Numerous computational methods assessing global or local similarity in protein cavities have emerged, but their utilization is impeded by complexity, impractical automation for amino acid pattern searches, and an inability to evaluate the dynamics of scrutinized protein-ligand systems. Here, we present a general, automatic and unbiased computational pipeline, named Vi

SUBMITTER: Pallante L 

PROVIDER: S-EPMC10943019 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature