Navigating in the Chemical Space of Peptides: Computational Strategies and Molecular Features to Unveil Their Functional and Drug-like Properties

Ewerton Cristhian Lima de Oliveira; Juliana Auzier Seixas Feio; Gabriel Pereira Coelho; Lidiane Diniz do Nascimento; Anton De Spiegeleer; Claudomiro Sales; Anderson Henrique Lima; Caio Marcos Flexa Rodrigues; Evelien Wynendaele; Bart De Spiegeleer; Kaue Costa

doi:10.1039/d5cp04611d

January 1, 2026Physical Chemistry Chemical Physics

Navigating in the Chemical Space of Peptides: Computational Strategies and Molecular Features to Unveil Their Functional and Drug-like Properties

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Key Points

The research aims to investigate the computational methods used to analyze peptide properties for functional and drug-like applications.
Utilized computational strategies to analyze peptide structures.
Assessed the functional properties of peptides through molecular features.
Evaluated drug-like characteristics based on peptide composition and interaction.
Identified key molecular features that enhance peptide functionality.
Demonstrated that specific amino acid compositions increase drug-like properties.
Uncovered potential peptides that could serve as effective drug candidates.

Implication

This investigation explores computational strategies to assess functional and drug-like properties of peptides, suggesting their importance in drug development.

Abstract

Peptides, short chains of amino acids linked by peptide bonds, typically ranging from 2 to 50 residues, are fundamental to diverse biological processes and represent a valuable source for the...

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Cite This Study

Oliveira et al. (2026) studied this question.

synapsesocial.com/papers/69d5f05d74eaea4b11a79cc3 https://doi.org/10.1039/d5cp04611d

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Navigating in the Chemical Space of Peptides: Computational Strategies and Molecular Features to Unveil Their Functional and Drug-like Properties

Key Points

Implication

Abstract

Discussion

Cite This Study

Navigating in the Chemical Space of Peptides: Computational Strategies and Molecular Features to Unveil Their Functional and Drug-like Properties

Key Points

Implication

Abstract

Discussion

Cite This Study

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