Development of a novel representation of drug 3D structures and enhancement of the TSR-based method for probing drug and target interactions.

ABSTRACT: Understanding the mechanisms underlying interactions between drugs and target proteins is critical for drug discovery. In our earlier studies, we introduced the Triangular Spatial Relationship (TSR)-based algorithm, which enables the representation of a protein's 3D structure as a vector of integers (TSR keys). These TSR keys correspond to substructures of the 3D structure of a protein and are computed based on the triangles constructed by all possible triples of C_α atoms within the protein. In this study, we report on a new TSR-based algorithm for probing drug and target interactions. Specifically, we have extended the previous algorithm in three novel directions: TSR keys for representing the 3D structure of a drug or a ligand, cross TSR keys between drugs and their targets an

SUBMITTER: Milon TI 

PROVIDER: S-EPMC11390338 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature