DockStream: a docking wrapper to enhance de novo molecular design
Guo, Jeff, Janet, Jon Paul, Bauer, Matthias R., Nittinger, Eva, Giblin, Kathryn A., Papadopoulos, Kostas, Voronov, Alexey, Patronov, Atanas, Engkvist, Ola, Margreitter, Christian
Published in Journal of cheminformatics (17.11.2021)
Published in Journal of cheminformatics (17.11.2021)
Get full text
Journal Article
UDP-N-acetyl-α-D-galactosamine:polypeptide N-acetylgalactosaminyltransferase from the snail Biomphalaria glabrata – structural reflections
Turupcu, Aysegül, Poliak, Peter, Margreitter, Christian, Oostenbrink, Chris, Staudacher, Erika
Published in Glycoconjugate journal (01.02.2020)
Published in Glycoconjugate journal (01.02.2020)
Get full text
Journal Article
Tissue-specific shaping of the TCR repertoire and antigen specificity of iNKT cells
Jimeno, Rebeca, Lebrusant-Fernandez, Marta, Margreitter, Christian, Lucas, Beth, Veerapen, Natacha, Kelly, Gavin, Besra, Gurdyal S, Fraternali, Franca, Spencer, Jo, Anderson, Graham, Barral, Patricia
Published in eLife (16.12.2019)
Published in eLife (16.12.2019)
Get full text
Journal Article
Vienna-PTM web server: a toolkit for MD simulations of protein post-translational modifications
Margreitter, Christian, Petrov, Drazen, Zagrovic, Bojan
Published in Nucleic acids research (01.07.2013)
Published in Nucleic acids research (01.07.2013)
Get full text
Journal Article
Correction: Tissue-specific shaping of the TCR repertoire and antigen specificity of iNKT cells
Jimeno, Rebeca, Lebrusant-Fernandez, Marta, Margreitter, Christian, Lucas, Beth, Veerapen, Natacha, Besra, Gurdyal S, Fraternali, Franca, Spencer, Jo, Anderson, Graham, Barral, Patricia
Published in eLife (18.03.2020)
Published in eLife (18.03.2020)
Get full text
Journal Article
Automated relative binding free energy calculations from SMILES to ΔΔG
Moore, J Harry, Margreitter, Christian, Janet, Jon Paul, Engkvist, Ola, de Groot, Bert L, Gapsys, Vytautas
Published in Communications chemistry (27.04.2023)
Published in Communications chemistry (27.04.2023)
Get full text
Journal Article
Pandemic, Epidemic, Endemic: B Cell Repertoire Analysis Reveals Unique Anti-Viral Responses to SARS-CoV-2, Ebola and Respiratory Syncytial Virus
Stewart, Alexander, Sinclair, Emma, Ng, Joseph Chi-Fung, O'Hare, Joselli Silva, Page, Audrey, Serangeli, Ilaria, Margreitter, Christian, Orsenigo, Federica, Longman, Katherine, Frampas, Cecile, Costa, Catia, Lewis, Holly-May, Kasar, Nora, Wu, Bryan, Kipling, David, Openshaw, Peter Jm, Chiu, Christopher, Baillie, J Kenneth, Scott, Janet T, Semple, Malcolm G, Bailey, Melanie J, Fraternali, Franca, Dunn-Walters, Deborah K
Published in Frontiers in immunology (03.05.2022)
Published in Frontiers in immunology (03.05.2022)
Get full text
Journal Article
Vienna-PTM web server: a toolkit for MD simulations of protein post-translational modifications
Margreitter, Christian, Petrov, Drazen, Zagrovic, Bojan
Published in Nucleic acids research (01.07.2013)
Published in Nucleic acids research (01.07.2013)
Get full text
Journal Article
Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting
Margreitter, Christian, Oostenbrink, Chris
Published in Journal of chemical information and modeling (26.09.2016)
Published in Journal of chemical information and modeling (26.09.2016)
Get full text
Journal Article
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES
Bjerrum, Esben Jannik, Margreitter, Christian, Blaschke, Thomas, Kolarova, Simona, de Castro, Raquel López-Ríos
Published in Journal of computer-aided molecular design (01.08.2023)
Published in Journal of computer-aided molecular design (01.08.2023)
Get full text
Journal Article
Design and Evaluation of a Low Hydrogen Bond Donor Count Fragment Screening Set to Aid Hit Generation of PROTACs Intended for Oral Delivery
Whitehurst, Benjamin C., Bauer, Matthias R., Edfeldt, Fredrik, Gunnarsson, Anders, Margreitter, Christian, Rawlins, Philip B., Storer, R. Ian
Published in Journal of medicinal chemistry (08.06.2023)
Published in Journal of medicinal chemistry (08.06.2023)
Get full text
Journal Article
Link-INVENT: generative linker design with reinforcement learning
Guo, Jeff, Knuth, Franziska, Margreitter, Christian, Janet, Jon Paul, Papadopoulos, Kostas, Engkvist, Ola, Patronov, Atanas
Published in Digital discovery (11.04.2023)
Published in Digital discovery (11.04.2023)
Get full text
Journal Article
REINVENT 2.0: An AI Tool for De Novo Drug Design
Blaschke, Thomas, Arús-Pous, Josep, Chen, Hongming, Margreitter, Christian, Tyrchan, Christian, Engkvist, Ola, Papadopoulos, Kostas, Patronov, Atanas
Published in Journal of chemical information and modeling (28.12.2020)
Published in Journal of chemical information and modeling (28.12.2020)
Get full text
Journal Article