Protein Docking Model Evaluation by Graph Neural Networks.

ABSTRACT: Physical interactions of proteins play key functional roles in many important cellular processes. To understand molecular mechanisms of such functions, it is crucial to determine the structure of protein complexes. To complement experimental approaches, which usually take a considerable amount of time and resources, various computational methods have been developed for predicting the structures of protein complexes. In computational modeling, one of the challenges is to identify near-native structures from a large pool of generated models. Here, we developed a deep learning-based approach named Graph Neural Network-based DOcking decoy eValuation scorE (GNN-DOVE). To evaluate a protein docking model, GNN-DOVE extracts the interface area and represents it as a graph. The chemical properties

SUBMITTER: Wang X 

PROVIDER: S-EPMC8185212 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature