期刊
IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS
卷 20, 期 3, 页码 2089-2100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
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.
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