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Peter Schmidtke
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2020 – today
- 2024
- [j9]Wouter Heyndrickx
, Lewis H. Mervin
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) - 2023
- [c1]Martijn Oldenhof
Industry-Scale Orchestrated Federated Learning for Drug Discovery. AAAI 2023: 15576-15584 - 2022
- [i1]Martijn Oldenhof, Gergely Ács, Balázs Pejó, Ansgar Schuffenhauer, Nicholas Holway
Industry-Scale Orchestrated Federated Learning for Drug Discovery. CoRR abs/2210.08871 (2022)
2010 – 2019
- 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
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
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
fpocket: online tools for protein ensemble pocket detection and tracking. Nucleic Acids Res. 38(Web-Server-Issue): 582-589 (2010)
2000 – 2009
- 2009
- [j1]Vincent Le Guilloux, Peter Schmidtke, Pierre Tufféry
Fpocket: An open source platform for ligand pocket detection. BMC Bioinform. 10 (2009)
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