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Tobias Kind
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2020 – today
- 2023
- [c1]Michael Murphy, Stefanie Jegelka, Ernest Fraenkel, Tobias Kind, David Healey, Thomas Butler:
Efficiently predicting high resolution mass spectra with graph neural networks. ICML 2023: 25549-25562 - [i1]Michael Murphy, Stefanie Jegelka, Ernest Fraenkel
, Tobias Kind
, David Healey, Thomas Butler:
Efficiently predicting high resolution mass spectra with graph neural networks. CoRR abs/2301.11419 (2023) - 2022
- [j12]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): 4049-4056 (2022) - [j11]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): 4403-4410 (2022) - 2020
- [j10]Shunyang Wang
, Tobias Kind
, Dean J. Tantillo, Oliver Fiehn
:
Predicting in silico electron ionization mass spectra using quantum chemistry. J. Cheminformatics 12(1): 63 (2020)
2010 – 2019
- 2017
- [j9]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): 22:1-22:21 (2017) - [j8]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): 32:1-32:12 (2017) - 2015
- [j7]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: 44:1-44:8 (2015) - [j6]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: 53:1-53:5 (2015) - 2012
- [j5]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: 99 (2012) - 2010
- [j4]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): 2647-2648 (2010)
2000 – 2009
- 2009
- [j3]Tobias Kind
, Tim Leamy, Julie A. Leary, Oliver Fiehn:
Software platform virtualization in chemistry research and university teaching. J. Cheminformatics 1: 18 (2009) - 2007
- [j2]Tobias Kind
, Oliver Fiehn:
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC Bioinform. 8 (2007) - 2006
- [j1]Tobias Kind
, Oliver Fiehn:
Metabolomic database annotations viaquery of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm. BMC Bioinform. 7: 234 (2006)
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