The Molecules Gateway: A Homogeneous, Searchable Database of 150k Annotated Molecules from Actinomycetes

Natural
products are a sustainable resource for drug discovery,
but their identification in complex mixtures remains a daunting task.
We present an automated pipeline that compares, harmonizes and ranks
the annotations of LC-HRMS data by different tools. When applied to
7,400 extracts derived from 6,566 strains belonging to 86 actinomycete
genera, it yielded 150,000 molecules after processing over 50 million
MS features. The web-based Molecules Gateway provides a highly interactive
access to experimental and calculated data for these molecules, along
with the metadata related to extracts and producer strains. We show
how the Molecules Gateway can be used to rapidly identify known hard
to find microbial products, unreported analogs of known families and
not yet described metabolites. The Molecules Gateway, which complements
available repositories, contains annotated MS data, both acquired
and computationally processed under an identical workflow, making
it suitable for global analyses which reveal a large and untapped
chemical diversity afforded by actinomycetes.