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)

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)

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)

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)

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)

Machine learning in drug discovery and drug design. - Timon Schroeter (2009)

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)

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; et al. (J. Chem. Inf. Model., 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)