Mapping the Chemical Space of Antiviral Peptides with Half-Space Proximal and Metadata Networks Through Interactive Data Mining
Journal
Computers
ISSN
2073-431X
Publisher
MDPI AG
Date Issued
2025
Author(s)
Llano García, Daniela de
Agüero-Chapin, Guillermin
Rodríguez, Hortensia
Ferri, Francesc J.
Márquez, Edgar A.
Mora, José R.
Pérez-Castillo, Yunierkis
Type
text::journal::journal article
Abstract
Antiviral peptides (AVPs) are promising therapeutic candidates, yet the rapid growth of sequence data and the field’s emphasis on predictors have left a gap: the lack of an integrated view linking peptide chemistry with biological context. Here, we map the AVP landscape through interactive data mining using Half-Space Proximal Networks (HSPNs) and Metadata Networks (MNs) in the StarPep toolbox. HSPNs minimize edges and avoid fixed thresholds, reducing computational cost while enabling high-resolution analysis. A threshold-free HSPN resolved eight chemically and biologically distinct communities, while MNs contextualized AVPs by source, function, and target, revealing structural–functional relationships. To capture diversity compactly, we applied centrality-guided scaffold extraction with redundancy removal (90–50% identity), producing four representative subsets suitable for modeling and similarity searches. Alignment-free motif discovery yielded 33 validated motifs, including 10 overlapping with reported AVP signatures and 23 apparently novel. Motifs displayed category-specific enrichment across antimicrobial classes, and sequences carrying multiple motifs (≥4–5) consistently showed higher predicted antiviral probabilities. Beyond computational insights, scaffolds provide representative “entry points” into AVP chemical space, while motifs serve as modular building blocks for rational design. Together, these resources provide an integrated framework that may inform AVP discovery and support scaffold- and motif-guided therapeutic design. ©The authors ©MDPI.
License
Acceso Abierto
How to cite
de Llano García, D., Marrero-Ponce, Y., Agüero-Chapin, G., Rodríguez, H., Ferri, F. J., Márquez, E. A., Mora, J. R., Martinez-Rios, F., & Pérez-Castillo, Y. (2025). Mapping the Chemical Space of Antiviral Peptides with Half-Space Proximal and Metadata Networks Through Interactive Data Mining. Computers, 14(10), 423. https://doi.org/10.3390/computers14100423