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Journal Articles
- 2024
[j9]Wouter Heyndrickx
, Lewis H. Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balazs Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher N. Luscombe, Darren V. S. Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen D. Pickett, Gergely Ács, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans:
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. J. Chem. Inf. Model. 64(7): 2331-2344 (2024)- 2014
- [j8]Peter Schmidtke, Vincent Le Guilloux:
Fuzzy context specific matched molecular pairs. J. Cheminformatics 6(S-1): 44 (2014) - [j7]Peter Schmidtke, Marine Ciantar, Isabelle Theret, Pierre Ducrot:
Dynamics of hERG Closure Allow Novel Insights into hERG Blocking by Small Molecules. J. Chem. Inf. Model. 54(8): 2320-2333 (2014) - [j6]Sergio Ruiz-Carmona, Daniel Alvarez-Garcia, Nicolas Foloppe, A. Beatriz Garmendia-Doval, Szilveszter Juhos, Peter Schmidtke, Xavier Barril, Roderick E. Hubbard, S. David Morley:
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids. PLoS Comput. Biol. 10(4) (2014) - 2013
- [j5]Peter Schmidtke, Ciantar Marine, Isabelle Theret, Pierre Ducrot:
Towards a complete structure of the hERG channel. J. Cheminformatics 5(S-1): 7 (2013) - 2011
- [j4]Peter Schmidtke, Axel Bidon-Chanal, F. Javier Luque, Xavier Barril:
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories. Bioinform. 27(23): 3276-3285 (2011) - 2010
- [j3]Peter Schmidtke, Catherine Souaille, Frédéric Estienne, Nicolas Baurin, Romano T. Kroemer:
Large-Scale Comparison of Four Binding Site Detection Algorithms. J. Chem. Inf. Model. 50(12): 2191-2200 (2010) - [j2]Peter Schmidtke, Vincent Le Guilloux, Julien Maupetit, Pierre Tufféry:
fpocket: online tools for protein ensemble pocket detection and tracking. Nucleic Acids Res. 38(Web-Server-Issue): 582-589 (2010) - 2009
- [j1]Vincent Le Guilloux, Peter Schmidtke, Pierre Tufféry:
Fpocket: An open source platform for ligand pocket detection. BMC Bioinform. 10 (2009)
Conference and Workshop Papers
- 2023
- [c1]Martijn Oldenhof, Gergely Ács, Balázs Pejó, Ansgar Schuffenhauer, Nicholas Holway, Noé Sturm, Arne Dieckmann, Oliver Fortmeier, Eric Boniface, Clément Mayer, Arnaud Gohier, Peter Schmidtke, Ritsuya Niwayama, Dieter Kopecky, Lewis H. Mervin, Prakash Chandra Rathi, Lukas Friedrich, András Formanek, Peter Antal, Jordon Rahaman, Adam Zalewski, Wouter Heyndrickx, Ezron Oluoch, Manuel Stößel, Michal Vanco, David Endico, Fabien Gelus, Thaïs de Boisfossé, Adrien Darbier, Ashley Nicollet, Matthieu Blottière, Maria Telenczuk, Van Tien Nguyen, Thibaud Martinez, Camille Boillet, Kelvin Moutet, Alexandre Picosson, Aurélien Gasser, Inal Djafar, Antoine Simon, Adam Arany, Jaak Simm, Yves Moreau, Ola Engkvist, Hugo Ceulemans, Camille Marini, Mathieu Galtier:
Industry-Scale Orchestrated Federated Learning for Drug Discovery. AAAI 2023: 15576-15584
Informal and Other Publications
- 2022
- [i1]Martijn Oldenhof, Gergely Ács, Balázs Pejó, Ansgar Schuffenhauer, Nicholas Holway, Noé Sturm, Arne Dieckmann, Oliver Fortmeier, Eric Boniface, Clément Mayer, Arnaud Gohier, Peter Schmidtke, Ritsuya Niwayama, Dieter Kopecky, Lewis H. Mervin, Prakash Chandra Rathi, Lukas Friedrich, András Formanek, Peter Antal, Jordon Rahaman, Adam Zalewski, Ezron Oluoch, Manuel Stößel, Michal Vanco, David Endico, Fabien Gelus, Thaïs de Boisfossé, Adrien Darbier, Ashley Nicollet, Matthieu Blottière, Maria Telenczuk, Van Tien Nguyen, Thibaud Martinez, Camille Boillet, Kelvin Moutet, Alexandre Picosson, Aurélien Gasser, Inal Djafar, Adam Arany, Jaak Simm, Yves Moreau, Ola Engkvist, Hugo Ceulemans, Camille Marini, Mathieu Galtier:
Industry-Scale Orchestrated Federated Learning for Drug Discovery. CoRR abs/2210.08871 (2022)
Coauthor Index
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