Ansgar Schuffenhauer

According to our database, Ansgar Schuffenhauer authored at least 18 papers between 2000 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2023

Industry-Scale Orchestrated Federated Learning for Drug Discovery.

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

Proceedings of the Thirty-Seventh AAAI Conference on Artificial Intelligence, 2023

2022

Industry-Scale Orchestrated Federated Learning for Drug Discovery.

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

CoRR, 2022

2021

Splitting chemical structure data sets for federated privacy-preserving machine learning.

Jaak Simm, Lina Humbeck, Adam Zalewski, Noé Sturm, Wouter Heyndrickx, Yves Moreau, Bernd Beck, Ansgar Schuffenhauer

J. Cheminformatics, 2021

2011

Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data.

Thibault Varin, Ansgar Schuffenhauer, Peter Ertl, Steffen Renner

J. Chem. Inf. Model., 2011

MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules.

Ramesh Hariharan, Anand Janakiraman, Ramaswamy Nilakantan, Bhupender Singh, Sajith Varghese, Gregory A. Landrum, Ansgar Schuffenhauer

J. Chem. Inf. Model., 2011

2010

Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data.

Thibault Varin, Hanspeter Gubler, Christian N. Parker, Ji-Hu Zhang, Pichai Raman, Peter Ertl, Ansgar Schuffenhauer

J. Chem. Inf. Model., 2010

2009

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions.

Peter Ertl, Ansgar Schuffenhauer

J. Cheminformatics, 2009

2008

Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries.

Peter Ertl, Silvio Roggo, Ansgar Schuffenhauer

J. Chem. Inf. Model., 2008

2007

The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification.

Ansgar Schuffenhauer, Peter Ertl, Silvio Roggo, Stefan Wetzel, Marcus A. Koch, Herbert Waldmann

J. Chem. Inf. Model., 2007

Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space.

Ansgar Schuffenhauer, Nathan Brown, Peter Ertl, Jeremy L. Jenkins, Paul Selzer, Jacques Hamon

J. Chem. Inf. Model., 2007

2006

Relationships between Molecular Complexity, Biological Activity, and Structural Diversity.

Ansgar Schuffenhauer, Nathan Brown, Paul Selzer, Peter Ertl, Edgar Jacoby

J. Chem. Inf. Model., 2006

New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching.

Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer

J. Chem. Inf. Model., 2006

Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis.

Milan Ganguly, Nathan Brown, Ansgar Schuffenhauer, Peter Ertl, Valerie J. Gillet, Paulette A. Greenidge

J. Chem. Inf. Model., 2006

2004

Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data.

Thomas Ott, Albert Kern, Ansgar Schuffenhauer, Maxim Popov, Pierre Acklin, Edgar Jacoby, Ruedi Stoop

J. Chem. Inf. Model., 2004

Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures.

Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer

J. Chem. Inf. Model., 2004

2003

Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins.

Ansgar Schuffenhauer, Philipp Floersheim, Pierre Acklin, Edgar Jacoby

J. Chem. Inf. Comput. Sci., 2003

2002

An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design.

Ansgar Schuffenhauer, Jürg Zimmermann, Ruedi Stoop, Jan-Jan van der Vyver, Steffano Lecchini, Edgar Jacoby

J. Chem. Inf. Comput. Sci., 2002

2000

Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors.

Ansgar Schuffenhauer, Valerie J. Gillet, Peter Willett

J. Chem. Inf. Comput. Sci., 2000