Comparative evaluation of methods for the prediction of protein-ligand binding sites.

ABSTRACT: The accurate identification of protein-ligand binding sites is of critical importance in understanding and modulating protein function. Accordingly, ligand binding site prediction has remained a research focus for over three decades with over 50 methods developed and a change of paradigm from geometry-based to machine learning. In this work, we collate 13 ligand binding site predictors, spanning 30 years, focusing on the latest machine learning-based methods such as VN-EGNN, IF-SitePred, GrASP, PUResNet, and DeepPocket and compare them to the established P2Rank, PRANK and fpocket and earlier methods like PocketFinder, Ligsite and Surfnet. We benchmark the methods against the human subset of our new curated reference dataset, LIGYSIS. LIGYSIS is a comprehensive protein-ligand complex datase

SUBMITTER: Utges JS 

PROVIDER: S-EPMC11552181 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature