CycloNovo

CycloNovo reconstructs cyclopeptide sequences de novo from high-resolution tandem mass spectrometry (MS/MS) data to identify cyclic and branch cyclic peptides in complex biological and environmental samples.

Key Features:

• De novo cyclopeptide sequencing: Reconstructs peptide sequences directly from high-resolution tandem MS/MS spectra without requiring reference sequences.
• Cyclic and branch cyclic peptide support: Targets both cyclic and branch cyclic peptide architectures among cyclopeptides.
• de Bruijn graph methodology: Applies de Bruijn graph approaches, adapted from DNA sequencing algorithms, to analyze MS/MS spectral data.
• Reference-free reconstruction: Performs sequence reconstruction without prior structural knowledge of target molecules.
• High-resolution MS/MS compatibility: Operates on high-resolution tandem mass spectrometry datasets for detailed spectral analysis.
• Large-scale discovery reporting: Demonstrated identification of 32 previously unreported cyclopeptides in the human gut and reported over a hundred cyclopeptides across GNPS environmental spectra.

Scientific Applications:

• Natural product discovery: Identification and characterization of novel cyclopeptides from human gut and environmental samples.
• Metabolomics profiling: Elucidation of cyclopeptide composition within metabolomics studies to investigate molecular diversity in complex samples.
• Bioactive compound identification: Discovery of cyclopeptides relevant to antibiotic and anti-tumor activity among bioactive natural products.

Methodology:

Constructs de Bruijn graphs from high-resolution tandem MS/MS spectra to perform reference-free de novo reconstruction of cyclopeptide sequences.