Comprehensive detection and characterization of human druggable pockets through binding site descriptors.

ABSTRACT: Druggable pockets are protein regions that have the ability to bind organic small molecules, and their characterization is essential in target-based drug discovery. However, deriving pocket descriptors is challenging and existing strategies are often limited in applicability. We introduce PocketVec, an approach to generate pocket descriptors via inverse virtual screening of lead-like molecules. PocketVec performs comparably to leading methodologies while addressing key limitations. Additionally, we systematically search for druggable pockets in the human proteome, using experimentally determined structures and AlphaFold2 models, identifying over 32,000 binding sites across 20,000 protein domains. We then generate PocketVec descriptors for each site and conduct an extensive similarity searc

SUBMITTER: Comajuncosa-Creus A 

PROVIDER: S-EPMC11387482 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature