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Title: Hom-complex-based machine learning (HCML) for the prediction of protein–protein binding affinity changes upon mutation
Authors: Liu, Xiang
Feng, Huitao
Wu, Jie
Xia, Kelin
Keywords: Science::Mathematics
Issue Date: 2022
Source: Liu, X., Feng, H., Wu, J. & Xia, K. (2022). Hom-complex-based machine learning (HCML) for the prediction of protein–protein binding affinity changes upon mutation. Journal of Chemical Information and Modeling, 62(17), 3961-3969.
Project: M4081842
Journal: Journal of Chemical Information and Modeling
Abstract: Protein-protein interactions (PPIs) are involved in almost all biological processes in the cell. Understanding protein-protein interactions holds the key for the understanding of biological functions, diseases and the development of therapeutics. Recently, artificial intelligence (AI) models have demonstrated great power in PPIs. However, a key issue for all AI-based PPI models is efficient molecular representations and featurization. Here, we propose Hom-complex-based PPI representation, and Hom-complex-based machine learning models for the prediction of PPI binding affinity changes upon mutation, for the first time. In our model, various Hom complexes Hom(G1, G) can be generated for the graph representation G of protein-protein complex by using different graphs G1, which reveal G1-related inner connections within the graph representation G of protein-protein complex. Further, for a specific graph G1, a series of nested Hom complexes are generated to give a multiscale characterization of the PPIs. Its persistent homology and persistent Euler characteristic are used as molecular descriptors and further combined with the machine learning model, in particular, gradient boosting tree (GBT). We systematically test our model on the two most-commonly used data sets, that is, SKEMPI and AB-Bind. It has been found that our model outperforms all the existing models as far as we know, which demonstrates the great potential of our model for the analysis of PPIs. Our model can be used for the analysis and design of efficient antibodies for SARS-CoV-2.
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.2c00580
Rights: © 2022 American Chemical Society. All rights reserved.
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:SPMS Journal Articles

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