Research (overview)

Affiliations

2010 I am currently preparing the start of my own company. For the moment, all I can publicly announce can be found here. Note that this endeavor is an officially approved secondary employment to my position at Bayer Schering Pharma, which is listed next.
2009 - 2010 Managerial employee in the Nonclinical Drug Safety Unit at Bayer Schering Pharma.
2005 - 2009 Member of the Intelligent Data Ananalysis Group at FIRST, an institute of the Fraunhofer society.
2005 - 2009 Ph.D. research "Machine Learning in Drug Discovery and Drug Design", supervised by Prof. Klaus-Robert Müller, head of the Machine Learning Department at Technische Universität Berlin
2004 Diploma thesis on Quantum Monte Carlo Methods, supervised by Prof. Arne Lüchow, head of Theoretical Chemistry at IPC, RWTH-Aachen

Thesis & Patent

Timon Schroeter. Machine Learning in Drug Discovery and Drug Design. PhD thesis, Machine Learning Dept., University of Technology Berlin, 2009. URL http://ml.cs.tu-berlin.de/~timon (view abstract / download thesis)
Timon Schroeter, Klaus-Robert Müller, and Katja Hansen. Method for explaining the predictions of a mathematical model to its users. Patent Application at German Patent Office DPMA, 2008.

Articles in peer-reviewed journals

David Baehrens, Timon Schroeter, Stefan Harmeling, Motoaki Kawanabe, Katja Hansen, and Klaus-Robert Müller. How to explain individual classi.cation decisions. JMLR, 11:1803−1831, 2010. URL http://jmlr.csail.mit.edu/papers/v11/baehrens10a.html
Ramona Steri, Matthias Rupp, Ewgenij Proschak, Timon Schroeter, Heiko Zettl, Katja Hansen, Oliver Schwarz, Lutz Müller-Kuhrt, Klaus-Robert Müller, Gisbert Schneider and Manfred Schubert-Zsilavecz. Truxillic acid derivatives act as peroxisome proliferator-activated receptor y activators. Bioorganic & Medicinal Chemistry Letters, 20: 2920–2923, 2010. URL http://dx.doi.org/10.1016/j.bmcl.2010.03.026
Matthias Rupp, Timon Schroeter, Ramona Steri, Ewgenij Proschak, Katja Hansen, Oliver Rau, Manfred Schubert-Zsilavecz, Klaus-Robert Müller, and Gisbert Schneider. From virtual screening to natural products: New ppar agonists. ChemMedChem, 5(2):191-194, 2009. URL http://dx.doi.org/10.1002/cmdc.200900469
Timon Schroeter. Book review: Pathway analysis for drug discovery. ChemMedChem, 4(6):1020, 2009. URL http://dx.doi.org/10.1002/cmdc.200900107.
Katja Hansen, Fabian Rathke, Timon Schroeter, Jan M. Kriegl, and Sebastian Mika. Bias-correction of regression models: A case study on herg inhibition. Journal of Chemical Information and Modelling, 49(6):1486-1496, 2009. URL http://dx.doi.org/10.1021/ci9000794.
Katja Hansen, Sebastian Mika, Timon Schroeter, Andreas Sutter, Antonius Ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich, and Klaus-Robert Müller. A benchmark data set for in silico prediction of ames mutagenicity. Journal of Chemical Information and Modelling, 49(9):2077-2081, 2009. URL http://dx.doi.org/10.1021/ci900161g.
Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Katja Hansen, Antonius ter Laak, Philip Lienau, Andreas Reichel, Nikolaus Heinrich, and Klaus-Robert Müller. A probabilistic approach to classifying metabolic stability. Journal of Chemical Information and Modeling, 48:785-796, 2008. URL http://dx.doi.org/10.1021/ci700142c.
Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius Ter Laak, Detlev Suelzle, Ursula Ganzer, Nikolaus Heinrich, and Klaus-Robert Müller. Machine learning models for lipophilicity and their domain of applicability. Mol. Pharm., 4(4):524-538, 2007. URL http://dx.doi.org/10.1021/mp0700413.
Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius Ter Laak, Detlev Suelzle, Ursula Ganzer, Nikolaus Heinrich, and Klaus-Robert Müller. Estimating the domain of applicability for machine learning qsar rmodels: A study on aqueous solubility of drug discovery molecules. Journal of Computer Aided Molecular Design - special issue on "ADME and Physical Properties", 21(9):485-498, 2007. URL http://dx.doi.org/10.1007/s10822-007-9125-z.
Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius Ter Laak, Detlev Suelzle, Ursula Ganzer, Nikolaus Heinrich, and Klaus-Robert Müller. Estimating the domain of applicability for machine learning qsar rmodels: A study on aqueous solubility of drug discovery molecules. Journal of Computer Aided Molecular Design - regular issue, 21(12):651-664, 2007. URL http://dx.doi.org/10.1007/s10822-007-9160-9.
Anton Schwaighofer, Timon Schroeter, Sebastian Mika, and Gilles Blanchard. How wrong can we get? a review of machine learning approaches and error bars. Combinatorial Chemistry & High ThroughputScreening, 12(5):453-468, 2009. URL http://dx.doi.org/10.2174/138620709788489064.
Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Julian Laub, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, and Klaus-Robert Müller. Accurate solubility prediction with error bars for electrolytes: A machine learning approach. Journal of Chemical Information and Modelling, 47(2):407-424, 2007. URL http://dx.doi.org/10.1021/ci600205g.
Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Sulzle, Ursula Ganzer, Nikolaus Heinrich, and Klaus-Robert Müller. Predicting lipophilicity of drug discovery molecules using gaussian process models. ChemMedChem, 2(9):1265-1267, 2007. URL http://dx.doi.org/10.1002/cmdc.200700041.
Peter Kroll, Timon Schröter, and Martina Peters. Prediction of novel phases of tantalum(v) nitride and tungsten(vi) nitride that can be synthesized under high pressure and high temperature. Angew. Chem. Int. Ed., 44(27):4249-4254, 2005. URL http://dx.doi.org/10.1002/anie.200462980.
Peter Kroll, Timon Schröter, and Martina Peters. Synthesen bei hohem druck und hoher temperatur führen zu neuen phasen von tantal(v)-nitrid und wolfram(vi)-nitrid. Angewandte Chemie, 117(27):4321-4326, 2005. URL http://doi.wiley.com/10.1002/ange.200462980.

Talks at conferences / workshops

19.10.2007 "Overview IDA-Group and PC & ADME/Tox in Drug Discovery & Design", Workshop on the "Innovative Medicines Initiative" (within EU framework programme 7), at Bayer Schering Pharma headquarters Berlin, Timon Schroeter et al
3.10.-5.10.2007 "Predicting Error Bars for QSAR Models" at the 3rd international symposium on Computational Life Science, Timon Schroeter et al, see proceedings paper http://dx.doi.org/10.1063/1.2793398 for details
18-20.6.2007 "Probabilistic Approaches to Classifying Metabolic Stability of Early Drug Discovery Compounds" at the Fourth Joint Sheffield Conference on Chemoinformatics, Sheffield, UK, Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Antonius ter Laak, Philip Lienau, Andreas Reichel, Detlev Suelzle, Nikolaus Heinrich, Klaus-Robert Müller
22-24.3.2007 "Classifying Metabolic Stability" at 9th young scientists' conference on chemistry, Chemnitz, Germany, Timon Schroeter, Anton Schwaighofer,Sebastian Mika, Antonius ter Laak, Philip Lienau, Detlev Suelzle, Nikolaus Heinrich, Klaus-Robert Müller
13.11.2006 "Solubility Prediction" at the 20th CIC-Workshop aka the 2nd German Chemoinformatics Conference: Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Suelzle, Nikolaus Heinrich, see Abstract (pdf). Via the pascal eprints network, members can get the slides.
12.9.2006 "Accurate solubility prediction with error bars for electrolytes: A machine learning approach" at the ACS-Meeting Fall 2006: Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Suelzle, Nikolaus Heinrich. Via the pascal eprints network you can get the slides to this talk and there's a local backup.
12.7.2006 "Maschinelles Lernen für Intrusion-Detection", BSI-Workshop IT-Frühwarnsysteme, Bonn, Germany, Sebastian Mika, Timon Schroeter
26.12.2005 Talk "Applied Machine Learning" at the 22nd Chaos Communication Congress: Timon Schroeter, Konrad Rieck, Sören Sonnenburg

Posters at Conferences

10.11.2008 "Virtual screening for PPAR-γ ligands using the ISOAK molecular graph kernel and Gaussian processes", 4th German Chemoinformatics Conference at Goslar, Germany: Timon Schroeter, Matthias Rupp, Katja Hansen, Ewgenij Proschak, Klaus-Robert Müller and Gisbert Schneider
10.11.2008 "A Benchmark Data Set for In Silico Prediction of Ames Mutagenicity", 4th German Chemoinformatics Conference at Goslar, Germany: Katja Hansen, Sebastian Mika, Timon Schroeter, Andreas Sutter, Antonius Ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich and Klaus-Robert Müller
18-21.3.2007 "Classifying Metabolic Stability" at Frontiers in Medicinal Chemistry, Berlin, Germany, Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Philip Lienau, Detlev Suelzle, Nikolaus Heinrich, Klaus-Robert Müller

Reviewer for Journals

Subpages (1): Research (PhD)

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