Inventa: A computational tool to discover structural novelty in natural extracts libraries.

ABSTRACT: Collections of natural extracts hold potential for the discovery of novel natural products with original modes of action. The prioritization of extracts from collections remains challenging due to the lack of a workflow that combines multiple-source information to facilitate the data interpretation. Results from different analytical techniques and literature reports need to be organized, processed, and interpreted to enable optimal decision-making for extracts prioritization. Here, we introduce Inventa, a computational tool that highlights the structural novelty potential within extracts, considering untargeted mass spectrometry data, spectral annotation, and literature reports. Based on this information, Inventa calculates multiple scores that inform their structural potenti

SUBMITTER: Quiros-Guerrero LM 

PROVIDER: S-EPMC9692083 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature