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ORCIDChristian Margreitter
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2020 – today
- 2023
[j14]Esben Jannik Bjerrum, Christian Margreitter
, Thomas Blaschke, Simona Kolarova, Raquel Lopez-Rios de Castro:
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. J. Comput. Aided Mol. Des. 37(8): 373-394 (2023)- 2022
- [j13]J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter:
Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules. Bioinform. 38(21): 4951-4952 (2022) - [j12]Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov:
Improving de novo molecular design with curriculum learning. Nat. Mach. Intell. 4(6): 555-563 (2022) - [j11]Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov:
Author Correction: Improving de novo molecular design with curriculum learning. Nat. Mach. Intell. 4(8): 731 (2022) - [i1]Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Raquel Lopez-Rios de Castro:
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. CoRR abs/2210.12458 (2022) - 2021
- [j10]Dea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan:
Nonadditivity in public and inhouse data: implications for drug design. J. Cheminformatics 13(1): 47 (2021) - [j9]Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter:
DockStream: a docking wrapper to enhance de novo molecular design. J. Cheminformatics 13(1): 89 (2021) - 2020
- [j8]Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov:
REINVENT 2.0: An AI Tool for De Novo Drug Design. J. Chem. Inf. Model. 60(12): 5918-5922 (2020)
2010 – 2019
- 2018
- [j7]Christian Margreitter, Chris Oostenbrink:
Correction to Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting. J. Chem. Inf. Model. 58(8): 1716-1720 (2018) - [j6]Christian Margreitter, Hui-Chun Lu, Catherine Townsend, Alexander Stewart, Deborah K. Dunn-Walters, Franca Fraternali:
BRepertoire: a user-friendly web server for analysing antibody repertoire data. Nucleic Acids Res. 46(Webserver-Issue): W264-W270 (2018) - 2017
- [j5]Christian Margreitter, Maria M. Reif, Chris Oostenbrink:
Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field. J. Comput. Chem. 38(10): 714-720 (2017) - [j4]Christian Margreitter, Chris Oostenbrink:
MDplot: Visualise Molecular Dynamics. R J. 9(1): 164 (2017) - 2016
- [j3]Christian Margreitter, Chris Oostenbrink:
Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting. J. Chem. Inf. Model. 56(9): 1823-1834 (2016) - 2013
- [j2]Christian Margreitter, Drazen Petrov, Bojan Zagrovic:
Vienna-PTM web server: a toolkit for MD simulations of protein post-translational modifications. Nucleic Acids Res. 41(Webserver-Issue): 422-426 (2013) - [j1]Drazen Petrov, Christian Margreitter, Melanie Grandits, Chris Oostenbrink, Bojan Zagrovic:
A Systematic Framework for Molecular Dynamics Simulations of Protein Post-Translational Modifications. PLoS Comput. Biol. 9(7) (2013)
Coauthor Index
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