Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks
Montanari, Floriane, Kuhnke, Lara, Ter Laak, Antonius, Clevert, Djork-Arné
Published in Molecules (Basel, Switzerland) (21.12.2019)
Published in Molecules (Basel, Switzerland) (21.12.2019)
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Journal Article
Benchmark Data Set for in Silico Prediction of Ames Mutagenicity
Hansen, Katja, Mika, Sebastian, Schroeter, Timon, Sutter, Andreas, ter Laak, Antonius, Steger-Hartmann, Thomas, Heinrich, Nikolaus, Müller, Klaus-Robert
Published in Journal of Chemical Information and Modeling (28.09.2009)
Published in Journal of Chemical Information and Modeling (28.09.2009)
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Journal Article
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors
van Dijk, Marc, ter Laak, Antonius M, Wichard, Jörg D, Capoferri, Luigi, Vermeulen, Nico P. E, Geerke, Daan P
Published in Journal of chemical information and modeling (25.09.2017)
Published in Journal of chemical information and modeling (25.09.2017)
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Journal Article
A Maximum Common Subgraph Kernel Method for Predicting the Chromosome Aberration Test
Mohr, Johannes, Jain, Brijnesh, Sutter, Andreas, Laak, Antonius Ter, Steger-Hartmann, Thomas, Heinrich, Nikolaus, Obermayer, Klaus
Published in Journal of chemical information and modeling (25.10.2010)
Published in Journal of chemical information and modeling (25.10.2010)
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Journal Article
A probabilistic approach to classifying metabolic stability
Schwaighofer, Anton, Schroeter, Timon, Mika, Sebastian, Hansen, Katja, Ter Laak, Antonius, Lienau, Philip, Reichel, Andreas, Heinrich, Nikolaus, Müller, Klaus-Robert
Published in Journal of chemical information and modeling (01.04.2008)
Published in Journal of chemical information and modeling (01.04.2008)
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Journal Article
Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation
Dutschmann, Thomas-Martin, Kinzel, Lennart, ter Laak, Antonius, Baumann, Knut
Published in Journal of cheminformatics (28.04.2023)
Published in Journal of cheminformatics (28.04.2023)
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Journal Article
Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N‑[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile
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
Published in Journal of medicinal chemistry (26.12.2019)
Published in Journal of medicinal chemistry (26.12.2019)
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Journal Article
Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners
Fraczkiewicz, Robert, Quoc Nguyen, Huy, Wu, Newton, Kausch‐Busies, Nina, Grimbs, Sergio, Sommer, Kai, ter Laak, Antonius, Günther, Judith, Wagner, Björn, Reutlinger, Michael
Published in Molecular informatics (01.10.2024)
Published in Molecular informatics (01.10.2024)
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Journal Article
Prediction of Ligand Binding Affinity and Orientation of Xenoestrogens to the Estrogen Receptor by Molecular Dynamics Simulations and the Linear Interaction Energy Method
van Lipzig, Marola M. H, ter Laak, Antonius M, Jongejan, Aldo, Vermeulen, Nico P. E, Wamelink, Mirjam, Geerke, Daan, Meerman, John. H. N
Published in Journal of medicinal chemistry (12.02.2004)
Published in Journal of medicinal chemistry (12.02.2004)
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Journal Article
Homology Modeling of Rat and Human Cytochrome P450 2D (CYP2D) Isoforms and Computational Rationalization of Experimental Ligand-Binding Specificities
Venhorst, Jennifer, ter Laak, Antonius M, Commandeur, Jan N. M, Funae, Yoshihiko, Hiroi, Toyoko, Vermeulen, Nico P. E
Published in Journal of medicinal chemistry (02.01.2003)
Published in Journal of medicinal chemistry (02.01.2003)
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Journal Article
Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2
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
Published in Journal of medicinal chemistry (26.05.2016)
Published in Journal of medicinal chemistry (26.05.2016)
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Journal Article
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 of Endometriosis
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
Published in Journal of medicinal chemistry (14.03.2019)
Published in Journal of medicinal chemistry (14.03.2019)
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Journal Article
Characterization of the Menin-MLL Interaction as Therapeutic Cancer Target
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
Published in Cancers (14.01.2020)
Published in Cancers (14.01.2020)
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Journal Article
Chemogenomic analysis of G-protein coupled receptors and their ligands deciphers locks and keys governing diverse aspects of signalling
Wichard, Jörg D, Ter Laak, Antonius, Krause, Gerd, Heinrich, Nikolaus, Kühne, Ronald, Kleinau, Gunnar
Published in PloS one (04.02.2011)
Published in PloS one (04.02.2011)
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Journal Article
Machine Learning Models for Lipophilicity and Their Domain of Applicability
Schroeter, Timon, Schwaighofer, Anton, Mika, Sebastian, Ter Laak, Antonius, Suelzle, Detlev, Ganzer, Ursula, Heinrich, Nikolaus, Müller, Klaus-Robert
Published in Molecular pharmaceutics (01.07.2007)
Published in Molecular pharmaceutics (01.07.2007)
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Journal Article
Predicting Lipophilicity of Drug-Discovery Molecules using Gaussian Process Models
Schroeter, Timon S., Schwaighofer, Anton, Mika, Sebastian, Ter Laak, Antonius, Suelzle, Detlev, Ganzer, Ursula, Heinrich, Nikolaus, Müller, Klaus-Robert
Published in ChemMedChem (10.09.2007)
Published in ChemMedChem (10.09.2007)
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Journal Article
Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades
Göller, Andreas H., Kuhnke, Lara, Montanari, Floriane, Bonin, Anne, Schneckener, Sebastian, ter Laak, Antonius, Wichard, Jörg, Lobell, Mario, Hillisch, Alexander
Published in Drug discovery today (01.09.2020)
Published in Drug discovery today (01.09.2020)
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Journal Article
Solution structure of the receptor tyrosine kinase EphB2 SAM domain and identification of two distinct homotypic interaction sites
SMALLA, MAIKA, SCHMIEDER, PETER, KELLY, MARK, TER LAAK, ANTONIUS, KRAUSE, GERD, BALL, LINDA, WAHL, MARTIN, BORK, PEER, OSCHKINAT, HARTMUT
Published in Protein science (01.10.1999)
Published in Protein science (01.10.1999)
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