A. ter Laak

发表

Chemogenomic Analysis of G-Protein Coupled Receptors and Their Ligands Deciphers Locks and Keys Governing Diverse Aspects of Signalling

Jörg D. Wichard, Ronald Kühne, Gerd Krause, 2011, PloS one.

Characterization of the Menin-MLL Interaction as Therapeutic Cancer Target

E. Nevedomskaya, A. Haegebarth, B. Haendler, 2020, Cancers.

Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains

Clara D. Christ, O. Fedorov, S. Müller, 2017, Journal of medicinal chemistry.

Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks

Djork-Arné Clevert, F. Montanari, A. ter Laak, 2019, Molecules.

Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

J. Wichard, N. Vermeulen, A. T. Laak, 2017, J. Chem. Inf. Model..

Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method.

Nico P E Vermeulen, Aldo Jongejan, N. Vermeulen, 2004, Journal of medicinal chemistry.

Is there a difference in the affinity of histamine H1 receptor antagonists for CNS and peripheral receptors? An in vitro study.

A. Bast, H. Timmerman, G. M. Donné-op den Kelder, 1993, European journal of pharmacology.

Site-directed mutagenesis of the histamine H1-receptor reveals a selective interaction of asparagine207 with subclasses of H1-receptor agonists.

R. Leurs, M. Smit, H. Timmerman, 1994, Biochemical and biophysical research communications.

Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.

Clara D. Christ, B. Nicke, P. Lienau, 2021, Journal of medicinal chemistry.

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

Clara D. Christ, C. Arrowsmith, H. Weinmann, 2016, Journal of medicinal chemistry.

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.

Andreas Steinmeyer, Stefan Werner, Roman C. Hillig, 2019, Journal of medicinal chemistry.

Homology modeling of rat and human cytochrome P450 2D (CYP2D) isoforms and computational rationalization of experimental ligand-binding specificities.

Nico P E Vermeulen, Jennifer Venhorst, J. Venhorst, 2003, Journal of medicinal chemistry.

Modeling and molecular dynamics of glutamine transaminase K/cysteine conjugate beta-lyase.

J. Venhorst, N. Vermeulen, J. Commandeur, 2003, Journal of molecular graphics & modelling.

Isoform-Selective ATAD2 Chemical Probe with Novel Chemical Structure and Unusual Mode of Action

Christoph E. Dumelin, A. Keefe, O. Fedorov, 2017, ACS chemical biology.

Efficiency of different measures for defining the applicability domain of classification models

Miriam Mathea, Knut Baumann, Nikolaus Heinrich, 2017, Journal of Cheminformatics.

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.

Andreas Steinmeyer, Olaf Peters, Gernot Langer, 2019, Journal of medicinal chemistry.

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

Andreas Steinmeyer, Marcus Koppitz, Andrea Rotgeri, 2019, Bioorganic & medicinal chemistry letters.

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

A. Göller, A. Hillisch, A. ter Laak, 2021, Methods in molecular biology.

Comparative evaluation of the predictive power of calculation procedures for molecular lipophilicity.

R. Mannhold, K. Dross, R Mannhold, 1995, Journal of pharmaceutical sciences.

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

Floriane Montanari, Sebastian Schneckener, Alexander Hillisch, 2020, Drug discovery today.

Direct identification of the agonist binding site in the human brain cholecystokininB receptor.

E. Kojro, F. Fahrenholz, R. Kühne, 1999, Biochemistry.

The histamine H1-receptor antagonist binding site. A stereoselective pharmacophoric model based upon (semi-)rigid H1-antagonists and including a known interaction site on the receptor.

J. Venhorst, H. Timmerman, G M Donné-Op den Kelder, 1995, Journal of medicinal chemistry.

Lysine200 located in the fifth transmembrane domain of the histamine H1 receptor interacts with histamine but not with all H1 agonists.

R. Leurs, M. Smit, H. Timmerman, 1995, Biochemical and biophysical research communications.

Molecular modelling of asperlicin derived cholecystokinin A receptor antagonists.

A. IJzerman, A. van der Bent, W. Soudijn, 1992, European journal of pharmacology.

Optically active analogues of ebastine: synthesis and effect of chirality on their antihistaminic and antimuscarinic activity.

H. Timmerman, A. ter Laak, K. Walczyński, 1994, Chirality.

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

K. Müller, S. Mika, T. Schroeter, 2007, Journal of computer-aided molecular design.

Histaprodifens: synthesis, pharmacological in vitro evaluation, and molecular modeling of a new class of highly active and selective histamine H(1)-receptor agonists.

R. Kühne, H. Pertz, W. Schunack, 2000, Journal of medicinal chemistry.