MassSpecBlocks: a web-based tool to create building blocks and sequences of nonribosomal peptides and polyketides for tandem mass spectra analysis.

ABSTRACT: Nonribosomal peptides and polyketides are natural products commonly synthesized by microorganisms. They are widely used in medicine, agriculture, environmental protection, and other fields. The structures of natural products are often analyzed by high-resolution tandem mass spectrometry, which becomes more popular with its increasing availability. However, the characterization of nonribosomal peptides and polyketides from tandem mass spectra is a nontrivial task because they are composed of many uncommon building blocks in addition to proteinogenic amino acids. Moreover, many of them have cyclic and branch-cyclic structures. Here, we introduce MassSpecBlocks - an open-source and web-based tool that converts the input chemical structures in SMILES format into sequences of building blocks. T

SUBMITTER: Privratsky J 

PROVIDER: S-EPMC8265115 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature