4.7 Article

DGCddG: Deep Graph Convolution for Predicting Protein-Protein Binding Affinity Changes Upon Mutations

出版社

IEEE COMPUTER SOC
DOI: 10.1109/TCBB.2022.3233627

关键词

Proteins; Convolution; Coronaviruses; Predictive models; Hidden Markov models; Databases; Computer science; Binding affinity change; graph neural networks; protein-protein interaction; mutation

向作者/读者索取更多资源

Effectively predicting protein-protein interactions after amino acid mutations is crucial for understanding protein function and designing drugs. This study proposes a deep graph convolution (DGC) network-based framework, DGCddG, which accurately predicts changes in protein-protein binding affinity after mutation. The model achieves good performance for both single and multi-point mutations, and shows promising results in predicting ACE2 changes in blind tests related to the SARS-CoV-2 virus.
Effectively and accurately predicting the effects of interactions between proteins after amino acid mutations is a key issue for understanding the mechanism of protein function and drug design. In this study, we present a deep graph convolution (DGC) network-based framework, DGCddG, to predict the changes of protein-protein binding affinity after mutation. DGCddG incorporates multi-layer graph convolution to extract a deep, contextualized representation for each residue of the protein complex structure. The mined channels of the mutation sites by DGC is then fitted to the binding affinity with a multi-layer perceptron. Experiments with results on multiple datasets show that our model can achieve relatively good performance for both single and multi-point mutations. For blind tests on datasets related to angiotensin-converting enzyme 2 binding with the SARS-CoV-2 virus, our method shows better results in predicting ACE2 changes, may help in finding favorable antibodies. Code and data availability: https://github.com/lennylv/DGCddG.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据