Peptide cheminformatics tools: making computational tasks accessible in peptide drug discovery

Area of Science:

• Biotechnology
• Computational Chemistry
• Drug Discovery

Background:

• Peptides are crucial for treating complex diseases.
• Computational methods are vital for efficient peptide drug discovery.
• Specialized knowledge in informatics and programming is required.

Purpose of the Study:

• To review current computational approaches in peptide research.
• To highlight available peptide informatics tools.
• To facilitate integration into drug discovery pipelines.

Main Methods:

• Overview of computational pipeline phases: representation, similarity assessments, ML/DL models, and peptide design.
• Highlighting key features of peptide informatics tools.

Main Results:

• A comprehensive overview of computational strategies in peptide research.
• A curated list of peptide informatics tools with their features.

Conclusions:

• Computational tools significantly streamline peptide drug discovery.
• Effective integration of these tools accelerates the identification of promising peptide candidates.
• This review aids researchers in selecting and applying computational methods for peptide therapeutics.