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PICKAPEP: An application for parameter calculation and visualization of cyclized and modified peptidomimetics
Vanessa Erckes1, Mattis Hilleke2, Clemens Isert2
1Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Laboratory of Pharmaceutical Analytics, ETH Zurich, Zurich, Switzerland.
Summary
Researchers can now virtually design and analyze modified peptides using PICKAPEP, a novel calculator tool. This software aids in peptide drug development by computing key molecular properties for custom peptide structures and libraries.
Area of Science:
- Peptide science
- Computational chemistry
- Drug discovery
Background:
- Growing interest in modified peptides and peptidomimetics.
- Need for computational tools to aid in the design of novel peptide structures.
- Existing tools lack comprehensive features for custom peptide analysis.
Purpose of the Study:
- Introduce PICKAPEP, a versatile calculator for virtual peptidomimetic construction and visualization.
- Provide researchers with a tool to analyze custom peptide-based structures.
- Facilitate peptide drug development through computational analysis.
Main Methods:
- Development of the PICKAPEP software application.
- Implementation of virtual construction and visualization of peptidomimetics.
- Calculation of molecular weight, partition coefficient, polar surface area, rotatable bonds, and SMILES codes.
Main Results:
- PICKAPEP enables the creation of diverse peptidomimetics, from known compounds to fully custom designs.
- The tool calculates essential physicochemical and topological parameters for peptides.
- PICKAPEP supports the addition of non-natural amino acids and processing of large peptide libraries.
Conclusions:
- PICKAPEP is the first tool to allow custom amino acid incorporation and batch processing of peptide libraries.
- This software is expected to significantly support peptide researchers and drug development.
- PICKAPEP is available open-source for Windows and Mac operating systems.
