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Journal Articles
- 2023
[j10]Thomas-Martin Dutschmann, Lennart Kinzel, Antonius ter Laak
, Knut Baumann:
Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation. J. Cheminformatics 15(1): 49 (2023)- 2019
- [j9]Lara Kuhnke, Antonius ter Laak, Andreas H. Göller:
Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines. J. Chem. Inf. Model. 59(2): 668-672 (2019) - 2017
- [j8]Waldemar Klingspohn, Miriam Mathea, Antonius ter Laak, Nikolaus Heinrich, Knut Baumann:
Efficiency of different measures for defining the applicability domain of classification models. J. Cheminformatics 9(1): 44 (2017) - [j7]Marc van Dijk, Antonius ter Laak, Jörg D. Wichard, Luigi Capoferri, Nico P. E. Vermeulen, Daan P. Geerke:
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors. J. Chem. Inf. Model. 57(9): 2294-2308 (2017) - 2010
- [j6]Johannes Mohr, Brijnesh J. Jain, Andreas Sutter, Antonius ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich, Klaus Obermayer:
A Maximum Common Subgraph Kernel Method for Predicting the Chromosome Aberration Test. J. Chem. Inf. Model. 50(10): 1821-1838 (2010) - 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) - 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)
Conference and Workshop Papers
- 2008
- [c1]Jörg D. Wichard, Ronald Kühne, Antonius ter Laak:
Binding site detection via mutual information. FUZZ-IEEE 2008: 1770-1776
Coauthor Index
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