Christian Margreitter

15 papers Journal 15
YearRankTypeTitle / Venue / Authors
2023 J jnl
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES.
J. Comput. Aided Mol. Des.
Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Simona Kolarova, Raquel Lopez-Rios de Castro
2022 J jnl
Author Correction: Improving de novo molecular design with curriculum learning.
Nat. Mach. Intell.
Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov
2022 J jnl
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES.
CoRR
Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Raquel Lopez-Rios de Castro
2022 J jnl
Icolos: a workflow manager for structure-based post-processing of
Bioinform.
James Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter
2022 J jnl
Improving de novo molecular design with curriculum learning.
Nat. Mach. Intell.
Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov
2021 J jnl
DockStream: a docking wrapper to enhance de novo molecular design.
J. Cheminformatics
Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter
2021 J jnl
Nonadditivity in public and inhouse data: implications for drug design.
J. Cheminformatics
Dea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan
2020 J jnl
REINVENT 2.0: An AI Tool for De Novo Drug Design.
J. Chem. Inf. Model.
Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov
2018 J jnl
BRepertoire: a user-friendly web server for analysing antibody repertoire data.
Nucleic Acids Res.
Christian Margreitter, Hui-Chun Lu, Catherine Townsend, Alexander Stewart, Deborah K. Dunn-Walters, Franca Fraternali
2018 J jnl
Correction to Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting.
J. Chem. Inf. Model.
Christian Margreitter, Chris Oostenbrink
2017 J jnl
MDplot: Visualise Molecular Dynamics.
R J.
Christian Margreitter, Chris Oostenbrink
2017 J jnl
Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field.
J. Comput. Chem.
Christian Margreitter, Maria M. Reif, Chris Oostenbrink
2016 J jnl
Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting.
J. Chem. Inf. Model.
Christian Margreitter, Chris Oostenbrink
2013 J jnl
A Systematic Framework for Molecular Dynamics Simulations of Protein Post-Translational Modifications.
PLoS Comput. Biol.
Drazen Petrov, Christian Margreitter, Melanie Grandits, Chris Oostenbrink, Bojan Zagrovic
2013 J jnl
Vienna-PTM web server: a toolkit for MD simulations of protein post-translational modifications.
Nucleic Acids Res.
Christian Margreitter, Drazen Petrov, Bojan Zagrovic