Template-guided method for protein-ligand complex structure prediction: Application to CASP15 protein-ligand studies.

ABSTRACT: Critical Assessment of Structure Prediction 15 (CASP15) added a new category of ligand prediction to promote the development of protein/RNA-ligand modeling methods, which have become important tools in modern drug discovery. A total of 22 targets were released, including 18 protein-ligand targets and 4 RNA-ligand targets. We applied our recently developed template-guided method to the protein-ligand complex structure predictions. The method combined a physicochemical, molecular docking method, and a bioinformatics-based ligand similarity method. The Protein Data Bank was scanned for template structures containing the target protein, homologous proteins, or proteins sharing a similar fold with the target protein. The binding modes of the co-bound ligands in the template structures were used

SUBMITTER: Xu X 

PROVIDER: S-EPMC10700664 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature