Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks von Montanari, Floriane, Kuhnke, Lara, Ter Laak, Antonius, Clevert, Djork-Arné

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Benchmark Data Set for in Silico Prediction of Ames Mutagenicity von Hansen, Katja, Mika, Sebastian, Schroeter, Timon, Sutter, Andreas, ter Laak, Antonius, Steger-Hartmann, Thomas, Heinrich, Nikolaus, Müller, Klaus-Robert

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Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors von van Dijk, Marc, ter Laak, Antonius M, Wichard, Jörg D, Capoferri, Luigi, Vermeulen, Nico P. E, Geerke, Daan P

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Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades von Göller, Andreas H., Kuhnke, Lara, Montanari, Floriane, Bonin, Anne, Schneckener, Sebastian, ter Laak, Antonius, Wichard, Jörg, Lobell, Mario, Hillisch, Alexander

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A Maximum Common Subgraph Kernel Method for Predicting the Chromosome Aberration Test von Mohr, Johannes, Jain, Brijnesh, Sutter, Andreas, Laak, Antonius Ter, Steger-Hartmann, Thomas, Heinrich, Nikolaus, Obermayer, Klaus

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Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation von Dutschmann, Thomas-Martin, Kinzel, Lennart, ter Laak, Antonius, Baumann, Knut

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Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N‑[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration o... von Werner, Stefan, Mesch, Stefanie, Hillig, Roman C, ter Laak, Antonius, Klint, Julie, Neagoe, Ioana, Laux-Biehlmann, Alexis, Dahllöf, Henrik, Bräuer, Nico, Puetter, Vera, Nubbemeyer, Reinhard, Schulz, Simone, Bairlein, Michaela, Zollner, Thomas M, Steinmeyer, Andreas

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Efficiency of different measures for defining the applicability domain of classification models von Klingspohn, Waldemar, Mathea, Miriam, ter Laak, Antonius, Heinrich, Nikolaus, Baumann, Knut

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Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners von Fraczkiewicz, Robert, Quoc Nguyen, Huy, Wu, Newton, Kausch‐Busies, Nina, Grimbs, Sergio, Sommer, Kai, ter Laak, Antonius, Günther, Judith, Wagner, Björn, Reutlinger, Michael

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A Probabilistic Approach to Classifying Metabolic Stability von Schwaighofer, Anton, Schroeter, Timon, Mika, Sebastian, Hansen, Katja, ter Laak, Antonius, Lienau, Philip, Reichel, Andreas, Heinrich, Nikolaus, Müller, Klaus-Robert

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Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2 von Eggert, Erik, Hillig, Roman C, Koehr, Silke, Stöckigt, Detlef, Weiske, Jörg, Barak, Naomi, Mowat, Jeffrey, Brumby, Thomas, Christ, Clara D, ter Laak, Antonius, Lang, Tina, Fernandez-Montalvan, Amaury E, Badock, Volker, Weinmann, Hilmar, Hartung, Ingo V, Barsyte-Lovejoy, Dalia, Szewczyk, Magdalena, Kennedy, Steven, Li, Fengling, Vedadi, Masoud, Brown, Peter J, Santhakumar, Vijayaratnam, Arrowsmith, Cheryl H, Stellfeld, Timo, Stresemann, Carlo

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Prediction of Ligand Binding Affinity and Orientation of Xenoestrogens to the Estrogen Receptor by Molecular Dynamics Simulations and the Linear Interaction Energy Method von van Lipzig, Marola M. H, ter Laak, Antonius M, Jongejan, Aldo, Vermeulen, Nico P. E, Wamelink, Mirjam, Geerke, Daan, Meerman, John. H. N

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Identification of a Benzimidazolecarboxylic Acid Derivative (BAY 1316957) as a Potent and Selective Human Prostaglandin E2 Receptor Subtype 4 (hEP4-R) Antagonist for the Treatment... von Bäurle, Stefan, Nagel, Jens, Peters, Olaf, Bräuer, Nico, ter Laak, Antonius, Preusse, Cornelia, Rottmann, Antje, Heldmann, Dieter, Bothe, Ulrich, Blume, Thorsten, Zorn, Ludwig, Walter, Daryl, Zollner, Thomas M, Steinmeyer, Andreas, Langer, Gernot

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Homology Modeling of Rat and Human Cytochrome P450 2D (CYP2D) Isoforms and Computational Rationalization of Experimental Ligand-Binding Specificities von Venhorst, Jennifer, ter Laak, Antonius M, Commandeur, Jan N. M, Funae, Yoshihiko, Hiroi, Toyoko, Vermeulen, Nico P. E

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Characterization of the Menin-MLL Interaction as Therapeutic Cancer Target von Brzezinka, Krzysztof, Nevedomskaya, Ekaterina, Lesche, Ralf, Haegebarth, Andrea, Ter Laak, Antonius, Fernández-Montalván, Amaury E, Eberspaecher, Uwe, Werbeck, Nicolas D, Moenning, Ursula, Siegel, Stephan, Haendler, Bernard, Eheim, Ashley L, Stresemann, Carlo

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Chemogenomic analysis of G-protein coupled receptors and their ligands deciphers locks and keys governing diverse aspects of signalling von Wichard, Jörg D, Ter Laak, Antonius, Krause, Gerd, Heinrich, Nikolaus, Kühne, Ronald, Kleinau, Gunnar

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Machine Learning Models for Lipophilicity and Their Domain of Applicability von Schroeter, Timon, Schwaighofer, Anton, Mika, Sebastian, Ter Laak, Antonius, Suelzle, Detlev, Ganzer, Ursula, Heinrich, Nikolaus, Müller, Klaus-Robert

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Predicting Lipophilicity of Drug-Discovery Molecules using Gaussian Process Models von Schroeter, Timon S., Schwaighofer, Anton, Mika, Sebastian, Ter Laak, Antonius, Suelzle, Detlev, Ganzer, Ursula, Heinrich, Nikolaus, Müller, Klaus-Robert

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Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines von Kuhnke, Lara, ter Laak, Antonius, Göller, Andreas H

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Best of both worlds: An expansion of the state of the art pK a model with data from three industrial partners von Fraczkiewicz, Robert, Quoc Nguyen, Huy, Wu, Newton, Kausch-Busies, Nina, Grimbs, Sergio, Sommer, Kai, Ter Laak, Antonius, Günther, Judith, Wagner, Björn, Reutlinger, Michael

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