Tobias Kind

Publication Activity (10 Years)

Years Active: 2006-2023
Publications (10 Years): 7

Top Topics

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

Publications

Michael Murphy, Stefanie Jegelka, Ernest Fraenkel, Tobias Kind, David Healey, Thomas Butler
Efficiently predicting high resolution mass spectra with graph neural networks. CoRR (2023)
Michael Murphy, Stefanie Jegelka, Ernest Fraenkel, Tobias Kind, David Healey, Thomas Butler
Efficiently predicting high resolution mass spectra with graph neural networks. ICML (2023)
Shunyang Wang, Tobias Kind, Parker Ladd Bremer, Dean J. Tantillo, Oliver Fiehn
Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics. J. Chem. Inf. Model. 62 (18) (2022)
Parker Ladd Bremer, Arpana Vaniya, Tobias Kind, Shunyang Wang, Oliver Fiehn
How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra. J. Chem. Inf. Model. 62 (17) (2022)
Shunyang Wang, Tobias Kind, Dean J. Tantillo, Oliver Fiehn
Predicting in silico electron ionization mass spectra using quantum chemistry. J. Cheminformatics 12 (1) (2020)
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
Critical Assessment of Small Molecule Identification 2016: automated methods. J. Cheminformatics 9 (1) (2017)
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
Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy. J. Cheminformatics 9 (1) (2017)
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
MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics. J. Cheminformatics 7 (2015)
Yan Ma, Tobias Kind, Arpana Vaniya, Ingrid Gennity, Johannes F. Fahrmann, Oliver Fiehn
An in silico MS/MS library for automatic annotation of novel FAHFA lipids. J. Cheminformatics 7 (2015)
Dinesh K. Barupal, Pradeep Kumar Haldiya, Gert Wohlgemuth, Tobias Kind, Shanker L. Kothari, Kent E. Pinkerton, Oliver Fiehn
MetaMapp: mapping and visualizing metabolomic data by integrating information from biochemical pathways and chemical and mass spectral similarity. BMC Bioinform. 13 (2012)
Gert Wohlgemuth, Pradeep Kumar Haldiya, Egon L. Willighagen, Tobias Kind, Oliver Fiehn
The Chemical Translation Service - a web-based tool to improve standardization of metabolomic reports. Bioinform. 26 (20) (2010)
Tobias Kind, Tim Leamy, Julie A. Leary, Oliver Fiehn
Software platform virtualization in chemistry research and university teaching. J. Cheminformatics 1 (2009)
Tobias Kind, Oliver Fiehn
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC Bioinform. 8 (2007)
Tobias Kind, Oliver Fiehn
Metabolomic database annotations viaquery of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm. BMC Bioinform. 7 (2006)