Vienna-PTM web server: a toolkit for MD simulations of protein post-translational modifications. - Christian Margreitter; Drazen Petrov; Bojan Zagrovic (Nucleic Acids Res., 2013)

A Systematic Framework for Molecular Dynamics Simulations of Protein Post-Translational Modifications. - Drazen Petrov; Christian Margreitter; Melanie Grandits; Chris Oostenbrink; Bojan Zagrovic (PLoS Comput. Biol., 2013)

Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting. - Christian Margreitter; Chris Oostenbrink (J. Chem. Inf. Model., 2016)

Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field. - Christian Margreitter; Maria M. Reif; Chris Oostenbrink (J. Comput. Chem., 2017)

MDplot: Visualise Molecular Dynamics. - Christian Margreitter; Chris Oostenbrink (R J., 2017)

Correction to Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting. - Christian Margreitter; Chris Oostenbrink (J. Chem. Inf. Model., 2018)

BRepertoire: a user-friendly web server for analysing antibody repertoire data. - Christian Margreitter; Hui-Chun Lu; Catherine Townsend; Alexander Stewart; Deborah K. Dunn-Walters; Franca Fraternali (Nucleic Acids Res., 2018)

REINVENT 2.0: An AI Tool for De Novo Drug Design. - Thomas Blaschke; Josep Arús-Pous; Hongming Chen 001; Christian Margreitter; Christian Tyrchan; Ola Engkvist; Kostas Papadopoulos; Atanas Patronov (J. Chem. Inf. Model., 2020)

Nonadditivity in public and inhouse data: implications for drug design. - Dea Gogishvili; Eva Nittinger; Christian Margreitter; Christian Tyrchan (J. Cheminformatics, 2021)

DockStream: a docking wrapper to enhance de novo molecular design. - Jeff Guo; Jon Paul Janet; Matthias R. Bauer; Eva Nittinger; Kathryn A. Giblin; Kostas Papadopoulos; Alexey Voronov; Atanas Patronov; Ola Engkvist; Christian Margreitter (J. Cheminformatics, 2021)

Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. - Esben Jannik Bjerrum; Christian Margreitter; Thomas Blaschke; Raquel Lopez-Rios de Castro (CoRR, 2022)

Improving de novo molecular design with curriculum learning. - Jeff Guo; Vendy Fialková; Juan Diego Arango; Christian Margreitter; Jon Paul Janet; Kostas Papadopoulos; Ola Engkvist; Atanas Patronov (Nat. Mach. Intell., 2022)

Author Correction: Improving de novo molecular design with curriculum learning. - Jeff Guo; Vendy Fialková; Juan Diego Arango; Christian Margreitter; Jon Paul Janet; Kostas Papadopoulos; Ola Engkvist; Atanas Patronov (Nat. Mach. Intell., 2022)

Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules. - J. Harry Moore; Matthias R. Bauer; Jeff Guo; Atanas Patronov; Ola Engkvist; Christian Margreitter (Bioinform., 2022)

Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. - Esben Jannik Bjerrum; Christian Margreitter; Thomas Blaschke; Simona Kolarova; Raquel Lopez-Rios de Castro (J. Comput. Aided Mol. Des., 2023)