Timon Schroeter

According to our database, Timon Schroeter authored at least 9 papers between 2007 and 2010.

Collaborative distances:

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

2010

How to Explain Individual Classification Decisions.

David Baehrens, Timon Schroeter, Stefan Harmeling, Motoaki Kawanabe, Katja Hansen, Klaus-Robert Müller

J. Mach. Learn. Res., 2010

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set.

Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica, Katja Hansen, Timon Schroeter, Klaus-Robert Müller, Lili Xi, Huanxiang Liu, Xiaojun Yao, Tomas Öberg, Farhad Hormozdiari, Phuong Dao, Süleyman Cenk Sahinalp, Roberto Todeschini, Pavel G. Polishchuk, Anatoly G. Artemenko, Victor Kuzmin, Todd Martin, Douglas M. Young, Denis Fourches, Eugene N. Muratov, Alexander Tropsha, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Christophe Muller, Alexandre Varnek, Volodymyr V. Prokopenko, Igor V. Tetko

J. Chem. Inf. Model., 2010

Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist.

Matthias Rupp, Timon Schroeter, Ramona Steri, Ewgenij Proschak, Katja Hansen, Heiko Zettl, Oliver Rau, Manfred Schubert-Zsilavecz, Klaus-Robert Müller, Gisbert Schneider

J. Cheminformatics, 2010

2009

Machine learning in drug discovery and drug design.

Timon Schroeter

PhD thesis, 2009

Bias-Correction of Regression Models: A Case Study on hERG Inhibition.

Katja Hansen, Fabian Rathke, Timon Schroeter, Georg Rast, Thomas Fox, Jan M. Kriegl, Sebastian Mika

J. Chem. Inf. Model., 2009

Benchmark Data Set for in Silico Prediction of Ames Mutagenicity.

Katja Hansen, Sebastian Mika, Timon Schroeter, Andreas Sutter, Antonius ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich, Klaus-Robert Müller

J. Chem. Inf. Model., 2009

2008

A Probabilistic Approach to Classifying Metabolic Stability.

Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Katja Hansen, Antonius ter Laak, Philip Lienau, Andreas Reichel, Nikolaus Heinrich, Klaus-Robert Müller

J. Chem. Inf. Model., 2008

2007

Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach.

Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Julian Laub, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller

J. Chem. Inf. Model., 2007

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.

Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller

J. Comput. Aided Mol. Des., 2007