SiteRadar: Utilizing Graph Machine Learning for Precise Mapping of Protein-Ligand-Binding Sites.

Identifying ligand-binding sites on the protein surface is a crucial step in the structure-based drug design. Although multiple techniques have been proposed, including those using machine learning algorithms, the existing solutions do not provide significant advantages over nonmachine learning approaches and there is still a big room for improvement. The low ability to identify protein-ligand-binding sites makes available approaches inapplicable to automated drug design.