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Molecular Biology and Evolution
Article . 2025 . Peer-reviewed
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Faithful Interpretation of Protein Structures through Weighted Persistent Homology Improves Evolutionary Distance Estimation

Authors: Bou Dagher, Léa; Madern, Dominique; Malbos, Philippe; Brochier-Armanet, Céline;

Faithful Interpretation of Protein Structures through Weighted Persistent Homology Improves Evolutionary Distance Estimation

Abstract

Abstract Phylogenetic inference is mainly based on sequence analysis and requires reliable alignments. This can be challenging, especially when sequences are highly divergent. In this context, the use of three-dimensional protein structures is a promising alternative. In a recent study, we introduced an original topological data analysis method based on persistent homology to estimate the evolutionary distances from structures. The method was successfully tested on 518 protein families representing 22,940 predicted structures. However, as anticipated, the reliability of the estimated evolutionary distances was impacted by the quality of the predicted structures and the presence of indels in the proteins. This paper introduces a new topological descriptor, called bio-topological marker (BTM), which provides a more faithful description of the structures, a topological analysis for estimating evolutionary distances from BTMs, and a new weight-filtering method adapted to protein structures. These new developments significantly improve the estimation of evolutionary distances and phylogenies inferred from structures.

Keywords

protein 3D structure, 570, [SDV]Life Sciences [q-bio], structural phylogeny, Molecular, 3D structures vectorization, 004, [SDV] Life Sciences [q-bio], bio-topological marker, MESH: Protein Conformation, MESH: Evolution, indels, MESH: Proteins, MESH: Phylogeny, Brief Communications

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average
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