Ter Laak A - Search Results

1

Machine Learning Applied to the Modeling of Pharmacological and ADMET Endpoints.

Göller AH, Kuhnke L, Ter Laak A, Meier K, Hillisch A. Göller AH, et al. Among authors: ter laak a. Methods Mol Biol. 2022;2390:61-101. doi: 10.1007/978-1-0716-1787-8_2. Methods Mol Biol. 2022. PMID: 34731464 Review.

2

Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks.

Montanari F, Kuhnke L, Ter Laak A, Clevert DA. Montanari F, et al. Among authors: ter laak a. Molecules. 2019 Dec 21;25(1):44. doi: 10.3390/molecules25010044. Molecules. 2019. PMID: 31877719 Free PMC article.

3

Bayer's in silico ADMET platform: a journey of machine learning over the past two decades.

Göller AH, Kuhnke L, Montanari F, Bonin A, Schneckener S, Ter Laak A, Wichard J, Lobell M, Hillisch A. Göller AH, et al. Among authors: ter laak a. Drug Discov Today. 2020 Sep;25(9):1702-1709. doi: 10.1016/j.drudis.2020.07.001. Epub 2020 Jul 9. Drug Discov Today. 2020. PMID: 32652309 Free article. Review.

4

Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines.

Kuhnke L, Ter Laak A, Göller AH. Kuhnke L, et al. Among authors: ter laak a. J Chem Inf Model. 2019 Feb 25;59(2):668-672. doi: 10.1021/acs.jcim.8b00758. Epub 2019 Feb 13. J Chem Inf Model. 2019. PMID: 30694664

5

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.

Schroeter TS, Schwaighofer A, Mika S, Ter Laak A, Suelzle D, Ganzer U, Heinrich N, Müller KR. Schroeter TS, et al. Among authors: ter laak a. J Comput Aided Mol Des. 2007 Dec;21(12):651-64. doi: 10.1007/s10822-007-9160-9. Epub 2007 Dec 1. J Comput Aided Mol Des. 2007. PMID: 18060505

6

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.

Schroeter TS, Schwaighofer A, Mika S, Ter Laak A, Suelzle D, Ganzer U, Heinrich N, Müller KR. Schroeter TS, et al. Among authors: ter laak a. J Comput Aided Mol Des. 2007 Sep;21(9):485-98. doi: 10.1007/s10822-007-9125-z. Epub 2007 Jul 14. J Comput Aided Mol Des. 2007. PMID: 17632688

7

Benchmark data set for in silico prediction of Ames mutagenicity.

Hansen K, Mika S, Schroeter T, Sutter A, ter Laak A, Steger-Hartmann T, Heinrich N, Müller KR. Hansen K, et al. Among authors: ter laak a. J Chem Inf Model. 2009 Sep;49(9):2077-81. doi: 10.1021/ci900161g. J Chem Inf Model. 2009. PMID: 19702240

8

Discovery and optimization of pyridyl-cycloalkyl-carboxylic acids as inhibitors of microsomal prostaglandin E synthase-1 for the treatment of endometriosis.

Koppitz M, Bräuer N, Ter Laak A, Irlbacher H, Rotgeri A, Coelho AM, Walter D, Steinmeyer A, Zollner TM, Peters M, Nagel J. Koppitz M, et al. Among authors: ter laak a. Bioorg Med Chem Lett. 2019 Sep 15;29(18):2700-2705. doi: 10.1016/j.bmcl.2019.07.007. Epub 2019 Jul 24. Bioorg Med Chem Lett. 2019. PMID: 31362919

9

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 S, Nagel J, Peters O, Bräuer N, Ter Laak A, Preusse C, Rottmann A, Heldmann D, Bothe U, Blume T, Zorn L, Walter D, Zollner TM, Steinmeyer A, Langer G. Bäurle S, et al. Among authors: ter laak a. J Med Chem. 2019 Mar 14;62(5):2541-2563. doi: 10.1021/acs.jmedchem.8b01862. Epub 2019 Feb 22. J Med Chem. 2019. PMID: 30707023

10

Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2.

Eggert E, Hillig RC, Koehr S, Stöckigt D, Weiske J, Barak N, Mowat J, Brumby T, Christ CD, Ter Laak A, Lang T, Fernandez-Montalvan AE, Badock V, Weinmann H, Hartung IV, Barsyte-Lovejoy D, Szewczyk M, Kennedy S, Li F, Vedadi M, Brown PJ, Santhakumar V, Arrowsmith CH, Stellfeld T, Stresemann C. Eggert E, et al. Among authors: ter laak a. J Med Chem. 2016 May 26;59(10):4578-600. doi: 10.1021/acs.jmedchem.5b01890. Epub 2016 May 3. J Med Chem. 2016. PMID: 27075367 Free PMC article.

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