CycloPs

CycloPs generates and evaluates virtual libraries of constrained peptides composed of natural and non‑natural commercially available amino acids for peptide discovery and design.

Key Features:

• Virtual Library Generation: Generates large, structurally diverse libraries of constrained peptides and exports structures in one-dimensional SMILES and three-dimensional SDF formats.
• Empirical Filtering Capabilities: Applies empirical-property filters to evaluate synthesizability (including assessment for standard solid-phase peptide synthesis), stability, and drug-like properties.
• Structural Diversity and Synthesizability: Rapidly enumerates structurally diverse peptides while emphasizing synthesizability for experimental follow-up.
• Peptide Topologies Supported: Handles both cyclised and linear peptides.
• Physicochemical Property Assessment: Computes drug-like attributes including the Octanol-water partition coefficient.

Scientific Applications:

• Drug Discovery and Design: Supports virtual screening and design of constrained peptides as potential therapeutic agents with enhanced stability and specificity.
• Candidate Prioritization for Pharmacokinetics: Enables prioritization of peptide candidates based on synthesizability, stability, and drug-like properties to inform pharmacokinetic assessment.

Methodology:

Leverages computational algorithms to simulate peptide synthesis and structural characteristics, generates SMILES and SDF representations, and assesses the Octanol-water partition coefficient and other drug-like attributes for both cyclised and linear peptides.