TY  - INPR
A1  - Tobias, Nicholas J.
A1  - Parra-Rojas, César
A1  - Shi, Yan-Ni
A1  - Shi, Yi-Ming
A1  - Simonyi, Svenja
A1  - Thanwisai, Aunchalee
A1  - Vitta, Apichat
A1  - Chantratita, Narisara
A1  - Hernández-Vargas, Esteban A.
A1  - Bode, Helge Björn
T1  - Focused natural product elucidation by prioritizing high-throughput metabolomic studies with machine learning
T2  - bioRxiv
N2  - Bacteria of the genera Photorhabdus and Xenorhabdus produce a plethora of natural products to support their similar symbiotic lifecycles. For many of these compounds, the specific bioactivities are unknown. One common challenge in natural product research when trying to prioritize research efforts is the rediscovery of identical (or highly similar) compounds from different strains. Linking genome sequence to metabolite production can help in overcoming this problem. However, sequences are typically not available for entire collections of organisms. Here we perform a comprehensive metabolic screening using HPLC-MS data associated with a 114-strain collection (58 Photorhabdus and 56 Xenorhabdus) from across Thailand and explore the metabolic variation among the strains, matched with several abiotic factors. We utilize machine learning in order to rank the importance of individual metabolites in determining all given metadata. With this approach, we were able to prioritize metabolites in the context of natural product investigations, leading to the identification of previously unknown compounds. The top three highest-ranking features were associated with Xenorhabdus and attributed to the same chemical entity, cyclo(tetrahydroxybutyrate). This work addresses the need for prioritization in high-throughput metabolomic studies and demonstrates the viability of such an approach in future research.
Y1  - 2019
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/72530
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-725304
IS  - 535781
ER  -