| Autor: |
Simone M; NAICONS SRL, 20139 Milan, Italy., Iorio M; NAICONS SRL, 20139 Milan, Italy., Monciardini P; NAICONS SRL, 20139 Milan, Italy., Santini M; University of Milan, 20122 Milan, Italy., Cantù N; Code Atlas SRL, 20025 Legnano, Italy., Tocchetti A; NAICONS SRL, 20139 Milan, Italy., Serina S; NAICONS SRL, 20139 Milan, Italy., Brunati C; NAICONS SRL, 20139 Milan, Italy., Vernay T; NAICONS SRL, 20139 Milan, Italy.; University of Milano-Bicocca, 20126 Milan, Italy., Gentile A; NAICONS SRL, 20139 Milan, Italy., Aracne M; Code Atlas SRL, 20025 Legnano, Italy., Cozzi M; Code Atlas SRL, 20025 Legnano, Italy., van der Hooft JJJ; Wageningen University, 6708 PB Wageningen, The Netherlands., Sosio M; NAICONS SRL, 20139 Milan, Italy., Donadio S; NAICONS SRL, 20139 Milan, Italy., Maffioli SI; NAICONS SRL, 20139 Milan, Italy. |
| Abstrakt: |
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. |
