METHOD OF MARKING LIGAND-PROTEIN BINDING SITES Russian patent published in 2025 - IPC G16B30/00 

FIELD: biotechnology.

SUBSTANCE: invention relates to a method of marking ligand-protein binding sites based on information on the three-dimensional structure of the protein. In the method, for each point in space near the surface of the protein, information on the protein environment is collected within a given radius, graph representation of protein environment is formed with assignment of characteristics of the corresponding protein atom to each point of the graph, as well as assignment of distances in Å to edges connecting these points. Obtained graph is analysed by a set of models based on a graph neural network and estimates are obtained in the form of real numbers from 0 to 1 for each type of atom at a given point. Power or sigmoidal functions are used to balance the obtained values with each other and the most probable type of atom is determined from the highest estimate among all available types.

EFFECT: determining the probability of finding different types of atoms of a potential ligand in a given amino acid environment.

3 cl, 5 dwg