Antonius ter Laak - researchr alias

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Viewing Publication 1 - 11 from 11

2023

Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimationThomas-Martin Dutschmann, Lennart Kinzel, Antonius ter Laak, Knut Baumann. jcheminf, 15(1):49, December 2023. [doi]

2019

Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic AminesLara Kuhnke, Antonius ter Laak, Andreas H. Göller. jcisd, 59(2):668-672, 2019. [doi]

2017

Efficiency of different measures for defining the applicability domain of classification modelsWaldemar Klingspohn, Miriam Mathea, Antonius ter Laak, Nikolaus Heinrich, Knut Baumann. jcheminf, 9(1):44, 2017. [doi]

Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase InhibitorsMarc van Dijk, Antonius ter Laak, Jörg D. Wichard, Luigi Capoferri, Nico P. E. Vermeulen, Daan P. Geerke. jcisd, 57(9):2294-2308, September 2017. [doi]

2010

A Maximum Common Subgraph Kernel Method for Predicting the Chromosome Aberration TestJohannes Mohr, Brijnesh J. Jain, Andreas Sutter, Antonius ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich, Klaus Obermayer. jcisd, 50(10):1821-1838, 2010. [doi]

2009

Benchmark Data Set for in Silico Prediction of Ames MutagenicityKatja Hansen, Sebastian Mika, Timon Schroeter, Andreas Sutter, Antonius ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich, Klaus-Robert Müller. jcisd, 49(9):2077-2081, 2009. [doi]

2008

A Probabilistic Approach to Classifying Metabolic StabilityAnton Schwaighofer, Timon Schroeter, Sebastian Mika, Katja Hansen, Antonius ter Laak, Philip Lienau, Andreas Reichel, Nikolaus Heinrich, Klaus-Robert Müller. jcisd, 48(4):785-796, 2008. [doi]

Binding site detection via mutual informationJörg D. Wichard, Ronald Kühne, Antonius ter Laak. fuzzIEEE 2008: 1770-1776 [doi]

2007

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery moleculesTimon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller. jcamd, 21(9):485-498, 2007. [doi]

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery moleculesTimon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller. jcamd, 21(12):651-664, 2007. [doi]

Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning ApproachAnton Schwaighofer, Timon Schroeter, Sebastian Mika, Julian Laub, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller. jcisd, 47(2):407-424, 2007. [doi]

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