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ORCIDAnsgar Schuffenhauer
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2020 – today
- 2024
[j17]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)- 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 - 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) - 2021
- [j16]Jaak Simm, Lina Humbeck, Adam Zalewski, Noé Sturm, Wouter Heyndrickx, Yves Moreau, Bernd Beck, Ansgar Schuffenhauer:
Splitting chemical structure data sets for federated privacy-preserving machine learning. J. Cheminformatics 13(1): 96 (2021)
2010 – 2019
- 2011
- [j15]Ramesh Hariharan, Anand Janakiraman, Ramaswamy Nilakantan, Bhupender Singh, Sajith Varghese, Gregory A. Landrum, Ansgar Schuffenhauer:
MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules. J. Chem. Inf. Model. 51(4): 788-806 (2011) - [j14]Thibault Varin, Ansgar Schuffenhauer, Peter Ertl, Steffen Renner:
Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data. J. Chem. Inf. Model. 51(7): 1528-1538 (2011) - 2010
- [j13]Thibault Varin, Hanspeter Gubler, Christian N. Parker, Ji-Hu Zhang, Pichai Raman, Peter Ertl, Ansgar Schuffenhauer:
Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data. J. Chem. Inf. Model. 50(12): 2067-2078 (2010)
2000 – 2009
- 2009
- [j12]Peter Ertl, Ansgar Schuffenhauer:
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J. Cheminformatics 1: 8 (2009) - 2008
- [j11]Peter Ertl, Silvio Roggo, Ansgar Schuffenhauer:
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries. J. Chem. Inf. Model. 48(1): 68-74 (2008) - 2007
- [j10]Ansgar Schuffenhauer, Peter Ertl, Silvio Roggo, Stefan Wetzel, Marcus A. Koch, Herbert Waldmann:
The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification. J. Chem. Inf. Model. 47(1): 47-58 (2007) - [j9]Ansgar Schuffenhauer, Nathan Brown, Peter Ertl, Jeremy L. Jenkins, Paul Selzer, Jacques Hamon:
Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space. J. Chem. Inf. Model. 47(2): 325-336 (2007) - 2006
- [j8]Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer:
New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching. J. Chem. Inf. Model. 46(2): 462-470 (2006) - [j7]Ansgar Schuffenhauer, Nathan Brown, Paul Selzer, Peter Ertl, Edgar Jacoby:
Relationships between Molecular Complexity, Biological Activity, and Structural Diversity. J. Chem. Inf. Model. 46(2): 525-535 (2006) - [j6]Milan Ganguly, Nathan Brown, Ansgar Schuffenhauer, Peter Ertl, Valerie J. Gillet, Paulette A. Greenidge:
Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis. J. Chem. Inf. Model. 46(5): 2110-2124 (2006) - 2004
- [j5]Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer:
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures. J. Chem. Inf. Model. 44(3): 1177-1185 (2004) - [j4]Thomas Ott, Albert Kern, Ansgar Schuffenhauer, Maxim Popov, Pierre Acklin, Edgar Jacoby, Ruedi Stoop:
Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data. J. Chem. Inf. Model. 44(4): 1358-1364 (2004) - 2003
- [j3]Ansgar Schuffenhauer, Philipp Floersheim, Pierre Acklin, Edgar Jacoby:
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins. J. Chem. Inf. Comput. Sci. 43(2): 391-405 (2003) - 2002
- [j2]Ansgar Schuffenhauer, Jürg Zimmermann, Ruedi Stoop, Jan-Jan van der Vyver, Steffano Lecchini, Edgar Jacoby:
An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design. J. Chem. Inf. Comput. Sci. 42(4): 947-955 (2002) - 2000
- [j1]Ansgar Schuffenhauer, Valerie J. Gillet, Peter Willett:
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors. J. Chem. Inf. Comput. Sci. 40(2): 295-307 (2000)
Coauthor Index
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