The Molecules\nGateway: A Homogeneous, Searchable Database\nof 150k Annotated Molecules from Actinomycetes

Natural\nproducts are a sustainable resource for drug discovery,\nbut their identification in complex mixtures remains a daunting task.\nWe present an automated pipeline that compares, harmonizes and ranks\nthe annotations of LC-HRMS data by different tools. When applied to\n7,400 extracts derived from 6,566 strains belonging to 86 actinomycete\ngenera, it yielded 150,000 molecules after processing over 50 million\nMS features. The web-based Molecules Gateway provides a highly interactive\naccess to experimental and calculated data for these molecules, along\nwith the metadata related to extracts and producer strains. We show\nhow the Molecules Gateway can be used to rapidly identify known hard\nto find microbial products, unreported analogs of known families and\nnot yet described metabolites. The Molecules Gateway, which complements\navailable repositories, contains annotated MS data, both acquired\nand computationally processed under an identical workflow, making\nit suitable for global analyses which reveal a large and untapped\nchemical diversity afforded by actinomycetes.