METHOD FOR IDENTIFICATION OF BINDING SITES OF PROTEIN COMPLEXES Russian patent published in 2021 - IPC G16B15/00 G16B40/00 

FIELD: biochemistry.

SUBSTANCE: invention relates to a method for identifying binding sites of a protein complex with a low-molecular-weight chemical compound based on structural information. According to the method, a tensor representation of the spatial structure of the protein complex is obtained, for which a three-dimensional voxel grid of the protein complex structure is obtained, where the channels of these voxels correspond to the densities of atoms that make up the protein complex, which is divided into smaller cubic grids, each of which is analyzed using a machine algorithm training to predict the center of the binding site of a low-molecular compound in the cells of the cube grid, each cell is assigned a real number from 0 to 1 where 1 corresponds to the maximum estimate of the prediction reliability. The results of the prediction of the centers of the binding sites for each cube grid are obtained with estimates of the prediction reliability, identification is performed amino acid residues of binding sites at a given distance relative to the predicted center of the binding site, the data obtained are grouped using predictive clustering algorithms about each input structure of the protein complex.

EFFECT: identification of binding sites of protein complexes.

4 cl, 7 dwg