Antonius ter Laak

12 papers B 1Journal 11
YearRankTypeTitle / Venue / Authors
2023 J jnl
Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation.
J. Cheminformatics
Thomas-Martin Dutschmann, Lennart Kinzel, Antonius ter Laak, Knut Baumann
2019 J jnl
Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines.
J. Chem. Inf. Model.
Lara Kuhnke, Antonius ter Laak, Andreas H. Göller
2017 J jnl
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors.
J. Chem. Inf. Model.
Marc van Dijk, Antonius ter Laak, Jörg D. Wichard, Luigi Capoferri, Nico P. E. Vermeulen, Daan P. Geerke
2017 J jnl
Efficiency of different measures for defining the applicability domain of classification models.
J. Cheminformatics
Waldemar Klingspohn, Miriam Mathea, Antonius ter Laak, Nikolaus Heinrich, Knut Baumann
2010 J jnl
A Maximum Common Subgraph Kernel Method for Predicting the Chromosome Aberration Test.
J. Chem. Inf. Model.
Johannes Mohr, Brijnesh J. Jain, Andreas Sutter, Antonius ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich, Klaus Obermayer
2009 J jnl
Benchmark Data Set for in Silico Prediction of Ames Mutagenicity.
J. Chem. Inf. Model.
Katja Hansen, Sebastian Mika, Timon Schroeter, Andreas Sutter, Antonius ter Laak, Thomas Steger-Hartmann, Nikolaus Heinrich, Klaus-Robert Müller
2008 J jnl
A Probabilistic Approach to Classifying Metabolic Stability.
J. Chem. Inf. Model.
Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Katja Hansen, Antonius ter Laak, Philip Lienau, Andreas Reichel, Nikolaus Heinrich, Klaus-Robert Müller
2008 B conf
Binding site detection via mutual information.
FUZZ-IEEE
Jörg D. Wichard, Ronald Kühne, Antonius ter Laak
2007 J jnl
Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach.
J. Chem. Inf. Model.
Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Julian Laub, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller
2007 J jnl
Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.
J. Comput. Aided Mol. Des.
Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller
2007 J jnl
Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.
J. Comput. Aided Mol. Des.
Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller
1995 J jnl
Modelling and mutation studies on the histamine H
J. Comput. Aided Mol. Des.
Antonius ter Laak, Hendrik Timmerman, Rob Leurs, Paul H. J. Nederkoorn, Martine J. Smit, Gabriëlle M. Donné-Op den Kelder