MetWork

MetWork predicts metabolite structures and anticipates novel natural products from identified precursor molecules by combining MS/MS prediction with a collaborative library of biochemical transformations.

Key Features:

• MS/MS Prediction Module: Incorporates MS/MS predictive capabilities to anticipate metabolite structures from tandem mass spectrometry (MS/MS) data.
• Collaborative Library of Biochemical Transformations: Utilizes a library of biochemical transformations to generate and annotate potential metabolite structures from precursor molecules.
• Nonpeptidic Molecular Networking: Implements a nonpeptidic molecular networking-based approach to relate MS/MS spectra and support structure-driven discovery.
• Early Discovery Capability: Provides structural insights prior to compound isolation to enable early-stage prediction of new compound structures.

Scientific Applications:

• Natural Product Discovery: Applied to the prediction and anticipation of novel natural products from complex biological sources.
• Bromotryptamine Derivatives: Used for identifying and predicting novel bromotryptamine derivatives.
• Alkaloid Discovery: Employed to discover new monoterpene indole alkaloids and to predict previously undescribed sarpagine-like N-oxide alkaloids.
• Targeted Isolation from Alstonia balansae: Enabled targeted identification of unique alkaloids in Alstonia balansae through pre-isolation annotations.

Methodology:

MetWork uses a nonpeptidic molecular networking-based discovery workflow, generating targeted structures through computer-generated annotations and leveraging molecular networking together with MS/MS data.