article-journal

Artificial intelligence for natural product drug discovery

Michael W Mullowney, Katherine R Duncan, Somayah S Elsayed, Neha Garg, Justin JJ Van Der Hooft, Nathaniel I Martin, David Meijer, Barbara R Terlouw, Friederike Biermann, Kai Blin, others

Mass2SMILES: deep learning based fast prediction of structures and functional groups directly from high-resolution MS/MS spectra.

David Elser, Florian Huber, Emmanuel Gaquerel

MS2Query: reliable and scalable MS2 mass spectra-based analogue search

Niek F de Jonge, Joris JR Louwen, Elena Chekmeneva, Stephane Camuzeaux, Femke J Vermeir, Robert S Jansen, Florian Huber, Justin JJ Van Der Hooft

Towards automated video-based assessment of dystonia in dyskinetic cerebral palsy: a novel approach using markerless motion tracking and machine learning

Helga Haberfehlner, Shankara S van de Ven, Sven A van der Burg, Florian Huber, Sonja Georgievska, Ignazio Aleo, Jaap Harlaar, Laura Bonouvrié, Marjolein Margaretha van der Krogt, Annemieke I Buizer

Comparison of cosine, modified cosine, and neutral loss based spectrum alignment for discovery of structurally related molecules

Wout Bittremieux, Robin Schmid, Florian Huber, Justin JJ Van Der Hooft, Mingxun Wang, Pieter C Dorrestein

Good practices and recommendations for using and benchmarking computational metabolomics metabolite annotation tools

Niek F de Jonge, Kevin Mildau, David Meijer, Joris JR Louwen, Christoph Bueschl, Florian Huber, Justin JJ Van Der Hooft

MEMO: mass spectrometry-based sample vectorization to explore chemodiverse datasets

Arnaud Gaudry, Florian Huber, Louis-Félix Nothias, Sylvian Cretton, Marcel Kaiser, Jean-Luc Wolfender, Pierre-Marie Allard

Short Lecture “Mass spectrometry-based sample vectorization for exploration of large chemodiverse datasets and efficient identification of new antiparasitic compounds”

A Gaudry, F Huber, J Flückiger, L Quirós, A Rutz, M Kaiser, A Grondin, L Marcourt, E Ferreira Queiroz, JL Wolfender, others

A community resource for paired genomic and metabolomic data mining

Michelle A Schorn, Stefan Verhoeven, Lars Ridder, Florian Huber, Deepa D Acharya, Alexander A Aksenov, Gajender Aleti, Jamshid Amiri Moghaddam, Allegra T Aron, Saefuddin Aziz, others

Advances in decomposing complex metabolite mixtures using substructure-and network-based computational metabolomics approaches

Mehdi A Beniddir, Kyo Bin Kang, Grégory Genta-Jouve, Florian Huber, Simon Rogers, Justin JJ Van Der Hooft