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ORCIDTimon Schroeter
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2010 – 2019
- 2010
[j9]Matthias Rupp, Timon Schroeter, Ramona Steri, Ewgenij Proschak, Katja Hansen, Heiko Zettl, Oliver Rau, Manfred Schubert-Zsilavecz, Klaus-Robert Müller
, Gisbert Schneider:
Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist. J. Cheminformatics 2(S-1): 27 (2010)- [j8]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:
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50(12): 2094-2111 (2010) - [j7]David Baehrens, Timon Schroeter, Stefan Harmeling, Motoaki Kawanabe, Katja Hansen, Klaus-Robert Müller:
How to Explain Individual Classification Decisions. J. Mach. Learn. Res. 11: 1803-1831 (2010)
2000 – 2009
- 2009
- [b1]Timon Schroeter:
Machine learning in drug discovery and drug design. Berlin Institute of Technology, 2009 - [j6]Katja Hansen, Fabian Rathke, Timon Schroeter, Georg Rast, Thomas Fox, Jan M. Kriegl, Sebastian Mika:
Bias-Correction of Regression Models: A Case Study on hERG Inhibition. J. Chem. Inf. Model. 49(6): 1486-1496 (2009) - [j5]Katja Hansen, Sebastian Mika, Timon Schroeter, Andreas Sutter, Antonius ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich, Klaus-Robert Müller:
Benchmark Data Set for in Silico Prediction of Ames Mutagenicity. J. Chem. Inf. Model. 49(9): 2077-2081 (2009) - [i1]David Baehrens, Timon Schroeter, Stefan Harmeling, Motoaki Kawanabe, Katja Hansen, Klaus-Robert Müller:
How to Explain Individual Classification Decisions. CoRR abs/0912.1128 (2009) - 2008
- [j4]Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Katja Hansen, Antonius ter Laak, Philip Lienau, Andreas Reichel, Nikolaus Heinrich, Klaus-Robert Müller:
A Probabilistic Approach to Classifying Metabolic Stability. J. Chem. Inf. Model. 48(4): 785-796 (2008) - 2007
- [j3]Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller:
Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules. J. Comput. Aided Mol. Des. 21(9): 485-498 (2007) - [j2]Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller:
Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules. J. Comput. Aided Mol. Des. 21(12): 651-664 (2007) - [j1]Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Julian Laub, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller:
Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach. J. Chem. Inf. Model. 47(2): 407-424 (2007)
Coauthor Index
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