G-RANK: an equivariant graph neural network for the scoring of protein–protein docking models
Abstract Motivation Protein complex structure prediction is important for many applications in bioengineering. A widely used method for predicting the structure of protein complexes is computational docking. Although many tools for scoring protein–protein docking models have been developed, it is st...
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Published in | Bioinformatics advances Vol. 3; no. 1; p. vbad011 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
England
Oxford University Press
2023
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Subjects | |
Online Access | Get full text |
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Summary: | Abstract
Motivation
Protein complex structure prediction is important for many applications in bioengineering. A widely used method for predicting the structure of protein complexes is computational docking. Although many tools for scoring protein–protein docking models have been developed, it is still a challenge to accurately identify near-native models for unknown protein complexes. A recently proposed model called the geometric vector perceptron–graph neural network (GVP-GNN), a subtype of equivariant graph neural networks, has demonstrated success in various 3D molecular structure modeling tasks.
Results
Herein, we present G-RANK, a GVP-GNN-based method for the scoring of protein-protein docking models. When evaluated on two different test datasets, G-RANK achieved a performance competitive with or better than the state-of-the-art scoring functions. We expect G-RANK to be a useful tool for various applications in biological engineering.
Availability and implementation
Source code is available at https://github.com/ha01994/grank.
Contact
kds@kaist.ac.kr
Supplementary information
Supplementary data are available at Bioinformatics Advances online. |
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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 2635-0041 2635-0041 |
DOI: | 10.1093/bioadv/vbad011 |