Pietro Hiram Guzzi, Ugo Lomoio, Barbara Puccio, Pierangelo Veltri
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引用次数: 1
Abstract
Since December 2019, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has affected almost all countries. The unprecedented spreading of this virus has led to the insurgence of many variants that impact protein sequence and structure that need continuous monitoring and analysis of the sequences to understand the genetic evolution and to prevent possible dangerous outcomes. Some variants causing the modification of the structure of the proteins, such as the Spike protein S, need to be monitored. Protein contact networks (PCNs) have been recently proposed as a modelling framework for protein structures. In such a framework, the protein structure is represented as an unweighted graph whose nodes are the central atoms of the backbones (C- ), and edges connect two atoms falling in the spatial distance between 4 and 7 Å. PCN may also be a data-rich representation since we may add to each node/atom biological and topological information. Such formalism enables the possibility of using algorithms from graph theory to analyze the graph. In particular, we refer to graph embedding methods enabling the analysis of such graphs with deep learning methods. In this work, we explore the possibility of embedding PCN using Graph Neural Networks and then analyze in the embedded space each residue to distinguish mutated residues from non-mutated ones. In particular, we analyzed the structure of the Spike protein of the coronavirus. First, we obtained the PCNs of the Spike protein for the wild-type, , , and variants. Then we used the GraphSage embedding algorithm to obtain an unsupervised embedding. Then we analyzed the point of mutation in the embedded space. Results show the characteristics of the mutation point in the embedding space.
期刊介绍:
NetMAHIB publishes original research articles and reviews reporting how graph theory, statistics, linear algebra and machine learning techniques can be effectively used for modelling and analysis in health informatics and bioinformatics. It aims at creating a synergy between these disciplines by providing a forum for disseminating the latest developments and research findings; hence, results can be shared with readers across institutions, governments, researchers, students, and the industry. The journal emphasizes fundamental contributions on new methodologies, discoveries and techniques that have general applicability and which form the basis for network based modelling, knowledge discovery, knowledge sharing and decision support to the benefit of patients, healthcare professionals and society in traditional and advanced emerging settings, including eHealth and mHealth .