GDockScore: a graph-based protein-protein docking scoring function.

ABSTRACT:

Summary

Protein complexes play vital roles in a variety of biological processes, such as mediating biochemical reactions, the immune response and cell signalling, with 3D structure specifying function. Computational docking methods provide a means to determine the interface between two complexed polypeptide chains without using time-consuming experimental techniques. The docking process requires the optimal solution to be selected with a scoring function. Here, we propose a novel graph-based deep learning model that utilizes mathematical graph representations of proteins to learn a scoring function (GDockScore). GDockScore was pre-trained on docking outputs generated with the Protein Data Bank biounits and the RosettaDock protocol, and then fine-tuned on HADDOCK decoys generated on

SUBMITTER: McFee M 

PROVIDER: S-EPMC10290236 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature