Tuesday, 18. February 2020, 16.15 p.m. 

Ernst-Abbe-Platz 2, Seminarraum 3423

Accelerating Natural Product Annotations from Complex Metabolite Mixtures

Dr. Justin J. J. van der Hooft
(Bioinformatics Group, Wageningen University, Wageningen, The Netherlands)

In this seminar, I will highlight recent advances in metabolomics mining and annotation tools to accelerate natural product discovery. I will share the motivation and concepts behind MS2LDA, a tool to discover mass spectrometry fragmentation patterns coined Mass2Motifs (www.ms2lda.org<http://www.ms2lda.org>). I will cover efforts that integrate MS2LDA and other annotation tools with Molecular Networking (GNPS) into the MolNetEnhancer workflow showcased in a number of public data sets. I will present the tandem of MS2LDA and MotifDB, a repository for annotated Mass2Motifs, to further accelerate substructure annotation. I will discuss in-silico fragmentation of natural product structures to produce substructures to match with their biosynthetic origin through linking with gene clusters and subclusters. I will finish off with my research vision and plans to drive forward substructure-based metabolomics and genome-metabolome mining workflows to decipher complex metabolite mixtures.