Ansgar Schuffenhauer - researchr alias

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Viewing Publication 1 - 18 from 18

2024

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary InformationWouter 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. jcisd, 64(7):2331-2344, 2024. [doi]

2023

Industry-Scale Orchestrated Federated Learning for Drug DiscoveryMartijn 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. AAAI 2023: 15576-15584 [doi]

2021

Splitting chemical structure data sets for federated privacy-preserving machine learningJaak Simm, Lina Humbeck, Adam Zalewski, Noé Sturm, Wouter Heyndrickx, Yves Moreau, Bernd Beck, Ansgar Schuffenhauer. jcheminf, 13(1):96, 2021. [doi]

2011

MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple MoleculesRamesh Hariharan, Anand Janakiraman, Ramaswamy Nilakantan, Bhupender Singh, Sajith Varghese, Gregory A. Landrum, Ansgar Schuffenhauer. jcisd, 51(4):788-806, 2011. [doi]

Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening DataThibault Varin, Ansgar Schuffenhauer, Peter Ertl, Steffen Renner. jcisd, 51(7):1528-1538, 2011. [doi]

2010

Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS DataThibault Varin, Hanspeter Gubler, Christian N. Parker, Ji-Hu Zhang, Pichai Raman, Peter Ertl, Ansgar Schuffenhauer. jcisd, 50(12):2067-2078, 2010. [doi]

2009

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributionsPeter Ertl, Ansgar Schuffenhauer. jcheminf, 1:8, 2009. [doi]

2008

Natural Product-likeness Score and Its Application for Prioritization of Compound LibrariesPeter Ertl, Silvio Roggo, Ansgar Schuffenhauer. jcisd, 48(1):68-74, 2008. [doi]

2007

Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity SpaceAnsgar Schuffenhauer, Nathan Brown, Peter Ertl, Jeremy L. Jenkins, Paul Selzer, Jacques Hamon. jcisd, 47(2):325-336, 2007. [doi]

The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold ClassificationAnsgar Schuffenhauer, Peter Ertl, Silvio Roggo, Stefan Wetzel, Marcus A. Koch, Herbert Waldmann. jcisd, 47(1):47-58, 2007. [doi]

2006

2004

2003

Similarity Metrics for Ligands Reflecting the Similarity of the Target ProteinsAnsgar Schuffenhauer, Philipp Floersheim, Pierre Acklin, Edgar Jacoby. jcisd, 43(2):391-405, 2003. [doi]

2002

An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library DesignAnsgar Schuffenhauer, Jürg Zimmermann, Ruedi Stoop, Jan-Jan van der Vyver, Steffano Lecchini, Edgar Jacoby. jcisd, 42(4):947-955, 2002. [doi]

2000

Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field DescriptorsAnsgar Schuffenhauer, Valerie J. Gillet, Peter Willett 0002. jcisd, 40(2):295-307, 2000. [doi]

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