Tobias Kind

According to our database, Tobias Kind authored at least 14 papers between 2006 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of three.

2024

Evaluating the generalizability of graph neural networks for predicting collision cross section.

Chloe Engler Hart, António J. Preto, Shaurya Chanana, David Healey, Tobias Kind, Daniel Domingo-Fernández

J. Cheminformatics, December, 2024

2023

Efficiently predicting high resolution mass spectra with graph neural networks.

Michael Murphy, Stefanie Jegelka, Ernest Fraenkel, Tobias Kind, David Healey, Thomas Butler

Proceedings of the International Conference on Machine Learning, 2023

2022

Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics.

Shunyang Wang, Tobias Kind, Parker Ladd Bremer, Dean J. Tantillo, Oliver Fiehn

J. Chem. Inf. Model., 2022

How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra.

Parker Ladd Bremer, Arpana Vaniya, Tobias Kind, Shunyang Wang, Oliver Fiehn

J. Chem. Inf. Model., 2022

2020

Predicting in silico electron ionization mass spectra using quantum chemistry.

Shunyang Wang, Tobias Kind, Dean J. Tantillo, Oliver Fiehn

J. Cheminformatics, 2020

2017

Critical Assessment of Small Molecule Identification 2016: automated methods.

Emma Schymanski, Christoph Ruttkies, Martin Krauss, Céline Brouard, Tobias Kind, Kai Dührkop, Felicity Allen, Arpana Vaniya, Dries Verdegem, Sebastian Böcker, Juho Rousu, Huibin Shen, Hiroshi Tsugawa, Tanvir Sajed, Oliver Fiehn, Bart Ghesquière, Steffen Neumann

J. Cheminformatics, 2017

Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy.

Ivana Blazenovic, Tobias Kind, Hrvoje Torbasinovic, Slobodan Obrenovic, Sajjan S. Mehta, Hiroshi Tsugawa, Tobias Wermuth, Nicolas Schauer, Martina Jahn, Rebekka Biedendieck, Dieter Jahn, Oliver Fiehn

J. Cheminformatics, 2017

2015

An in silico MS/MS library for automatic annotation of novel FAHFA lipids.

Yan Ma, Tobias Kind, Arpana Vaniya, Ingrid Gennity, Johannes F. Fahrmann, Oliver Fiehn

J. Cheminformatics, 2015

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics.

James G. Jeffryes, Ricardo L. Colastani, Mona Elbadawi-Sidhu, Tobias Kind, Thomas D. Niehaus, Linda J. Broadbelt, Andrew D. Hanson, Oliver Fiehn, Keith E. J. Tyo, Christopher S. Henry

J. Cheminformatics, 2015

2012

MetaMapp: mapping and visualizing metabolomic data by integrating information from biochemical pathways and chemical and mass spectral similarity.

Dinesh K. Barupal, Pradeep Kumar Haldiya, Gert Wohlgemuth, Tobias Kind, Shanker L. Kothari, Kent E. Pinkerton, Oliver Fiehn

BMC Bioinform., 2012

2010

The Chemical Translation Service - a web-based tool to improve standardization of metabolomic reports.

Gert Wohlgemuth, Pradeep Kumar Haldiya, Egon L. Willighagen, Tobias Kind, Oliver Fiehn

Bioinform., 2010

2009

Software platform virtualization in chemistry research and university teaching.

Tobias Kind, Tim Leamy, Julie A. Leary, Oliver Fiehn

J. Cheminformatics, 2009

2007

Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry.

Tobias Kind, Oliver Fiehn

BMC Bioinform., 2007

2006

Metabolomic database annotations viaquery of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm.

Tobias Kind, Oliver Fiehn

BMC Bioinform., 2006