Antonius ter Laak
Bayer (Germany)(DE)
Publications by Year
Research Areas
Computational Drug Discovery Methods, Receptor Mechanisms and Signaling, Analytical Chemistry and Chromatography, Machine Learning in Materials Science, Mast cells and histamine
Most-Cited Works
- → Benchmark Data Set for in Silico Prediction of Ames Mutagenicity(2009)355 cited
- → Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades(2020)208 cited
- → Mutational Analysis of the Antagonist-binding Site of the Histamine H1 Receptor(1999)122 cited
- → Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks(2019)115 cited
- → Homology Modeling of Rat and Human Cytochrome P450 2D (CYP2D) Isoforms and Computational Rationalization of Experimental Ligand-Binding Specificities(2002)112 cited
- → Lipophilicity and hydrogen-bonding capacity of H1-antihistaminic agents in relation to their central sedative side-effects(1994)105 cited
- → Prediction of Ligand Binding Affinity and Orientation of Xenoestrogens to the Estrogen Receptor by Molecular Dynamics Simulations and the Linear Interaction Energy Method(2004)104 cited
- → Isoform-Selective ATAD2 Chemical Probe with Novel Chemical Structure and Unusual Mode of Action(2017)90 cited
- → Efficiency of different measures for defining the applicability domain of classification models(2017)89 cited
- → Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2(2016)86 cited