Christian Margreitter

Publication Activity (10 Years)

Years Active: 2013-2023
Publications (10 Years): 13

Top Topics

Protein Backbone

Reinforcement Learning

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Nat. Mach. Intell.

Nucleic Acids Res.

Publications

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) (2023)
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) (2022)
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) (2022)
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 (2022)
J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter
generated small molecules. Bioinform. 38 (21) (2022)
D. Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan
Nonadditivity in public and inhouse data: implications for drug design. J. Cheminformatics 13 (1) (2021)
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) (2021)
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) (2020)
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) (2018)
Christian Margreitter, Chris Oostenbrink
Correction to Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting. J. Chem. Inf. Model. 58 (8) (2018)
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) (2017)
Christian Margreitter, Chris Oostenbrink
MDplot: Visualise Molecular Dynamics. R J. 9 (1) (2017)
Christian Margreitter, Chris Oostenbrink
Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting. J. Chem. Inf. Model. 56 (9) (2016)
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) (2013)
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)