T. Langer

Thierry Langer, Judith M Rollinger, Hermann Stuppner, 2008, Progress in drug research. Fortschritte der Arzneimittelforschung. Progres des recherches pharmaceutiques.

The UV-filter benzophenone-1 inhibits 17beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2010, Biochemical pharmacology.

N-(3,4-Dichlorobenzyl)azoles—Investigations Regarding Synthesis, NMR-Spectroscopy and Affinity Towards Sisma-1 and Sigma-2 Receptors

W. Bowen, T. Langer, W. Holzer, 2004 .

Molecular Docking and 3D-Pharmacophore Modeling to Study the Interactions of Chalcone Derivatives with Estrogen Receptor Alpha

T. Langer, M. Yusuf, S. Bryant, 2017, Pharmaceuticals.

Structural Insights into the Mechanisms of Action of Functionally Distinct Classes of Chikungunya Virus Nonstructural Protein 1 Inhibitors

G. V. van Westen, T. Langer, L. Jeong, 2021, Antimicrobial agents and chemotherapy.

Selective Optimization of Side Activities (SOSA): A Promising way for Drug Discovery

Thierry Langer, Camille-Georges Wermuth, C. Wermuth, 2012 .

Long chain diamines inhibit growth of C6 glioma cells according to their hydrophobicity. An in vitro and molecular modeling study

T. Langer, A. Hermann, T. Thomas, 2000, Naunyn-Schmiedeberg's Archives of Pharmacology.

External action of di- and polyamines on maxi calcium-activated potassium channels: an electrophysiological and molecular modeling study.

T. Langer, A. Hermann, T. Weiger, 1998, Biophysical journal.

Potential of Pyrazolooxadiazinone Derivatives as Serine Protease Inhibitors

V. Andrisano, T. Langer, R. Chabin, 2001, Journal of enzyme inhibition.

ALKYLATION OF NON-ELECTRON RICH NITROGEN HETEROCYCLES BY ALKYL ORTHOFORMATES : QUANTUM CHEMISTRY CALCULATIONS

T. Langer, S. Guccione, F. Russo, 1996 .

Use of 3D Pharmacophore Models in 3D Database Searching

Thierry Langer, Sonja Meddeb, Re¬¥My Hoffmann, 2003 .

Crystal structure, Hirshfeld analysis and a molecular docking study of a new inhibitor of the Hepatitis B virus (HBV): ethyl 5-methyl-1,1-dioxo-2-{[5-(pentan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,2,6-thiadiazine-4-carboxylate

T. Langer, V. Ivanov, A. Ivachtchenko, 2020, Acta crystallographica. Section E, Crystallographic communications.

Tricyclic antipsychotics and antidepressants can inhibit α5‐containing GABAA receptors by two distinct mechanisms

T. Langer, M. Willeit, P. Scholze, 2022, British journal of pharmacology.

The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study.

Thierry Langer, Thomas Seidel, Ugo Perricone, 2018, Methods in molecular biology.

Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations

Thierry Langer, Thomas Seidel, Stefan Boresch, 2016, Monatshefte für Chemie - Chemical Monthly.

Recognizing Pitfalls in Virtual Screening: A Critical Review

Andreas Bender, Dimitris K. Agrafiotis, Thierry Langer, 2012, J. Chem. Inf. Model..

Synthesis, activity and molecular modeling of a new series of chromones as low molecular weight protein tyrosine phosphatase inhibitors.

C. Laggner, T. Langer, P. Paoli, 2009, Bioorganic & medicinal chemistry.

A compact review of molecular property prediction with graph neural networks.

Thierry Langer, Stefan Kohlbacher, Pierre Ducrot, 2020, Drug discovery today. Technologies.

Why is 11β-hydroxysteroid dehydrogenase type 1 facing the endoplasmic reticulum lumen? Physiological relevance of the membrane topology of 11β-HSD1

Lyubomir G. Nashev, T. Langer, Z. Balázs, 2006, Molecular and Cellular Endocrinology.

Pharmacophore-based discovery of 2-(phenylamino)aceto-hydrazides as potent eosinophil peroxidase (EPO) inhibitors

T. Langer, D. Schuster, A. Kubin, 2018, Journal of enzyme inhibition and medicinal chemistry.

In silico screening with benzofurane- and benzopyrane-type MDR-modulators.

G. Ecker, T. Langer, C. Noe, 2003, Farmaco.

The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design.

Thierry Langer, Thomas Seidel, Doris A Schuetz, 2019, Progress in the chemistry of organic natural products.

Computational Identification of Novel Kir6 Channel Inhibitors

Thierry Langer, Xingyu Chen, Marien J. C. Houtman, 2019, bioRxiv.

LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources

Sascha Hunold, Thierry Langer, Thomas Seidel, 2018, J. Chem. Inf. Model..

The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

A daily single dose of a novel modafinil analogue CE-123 improves memory acquisition and memory retrieval

H. Sitte, T. Langer, H. Hoeger, 2018, Behavioural Brain Research.

Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example

Thierry Langer, Hermann Stuppner, Judith M. Rollinger, 2004, J. Chem. Inf. Model..

In Silico Workflow for the Discovery of Natural Products Activating the G Protein-Coupled Bile Acid Receptor 1

Thierry Langer, Benjamin Kirchweger, Jadel M. Kratz, 2018, Front. Chem..

Fluoxetine Inhibits Enterovirus Replication by Targeting the Viral 2C Protein in a Stereospecific Manner

T. Langer, B. Coutard, A. Brancale, 2019, ACS infectious diseases.

Thienoquinolines as Novel Disruptors of the PKCε/RACK2 Protein–Protein Interaction

T. Langer, M. Preobrazhenskaya, J. Kirchmair, 2014, Journal of medicinal chemistry.

Reinstatement of synaptic plasticity in the aging brain through specific dopamine transporter inhibition

M. Pistis, H. Sitte, M. Zehl, 2021, Molecular Psychiatry.

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

Simona Distinto, Thierry Langer, Gerhard Wolber, 2008, J. Comput. Aided Mol. Des..

Novel diazinyl 3-pyridyl ketones: Efficient synthesis and complete assignment of 1H and 13C NMR spectra

T. Langer, P. Lukavsky, G. Heinisch, 1997 .

Synthesis, biological evaluation and 3D-QSAR of 1,3,5-trisubstituted-4,5-dihydro-(1H)-pyrazole derivatives as potent and highly selective monoamine oxidase A inhibitors.

T. Langer, D. Secci, S. Alcaro, 2006, Current Medicinal Chemistry.

Novel Diazinyl 3-Pyridyl Ketones: Efficient Synthesis and Complete Assignment of 1H and 13C NMR Spectra.

T. Langer, P. Lukavsky, G. Heinisch, 1997 .

A Novel Series of [1,2,4]Triazolo[4,3-a]Pyridine Sulfonamides as Potential Antimalarial Agents: In Silico Studies, Synthesis and In Vitro Evaluation

S. S. Kovalenko, T. Langer, V. Ivanov, 2020, Molecules.

In Silico Screening

Thierry Langer, Sharon D. Bryant, T. Langer, 2008 .

Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA

Thierry Langer, Thomas Seidel, Giulio Poli, 2018, Front. Chem..

Application of the in combo screening approach for the discovery of non-alkaloid acetylcholinesterase inhibitors from Cichorium intybus.

T. Langer, J. Rollinger, H. Stuppner, 2005, Current drug discovery technologies.

Comparative enzymology of 11β-hydroxysteroid dehydrogenase type 1 from six species

Zoltan Balazs, Thierry Langer, Daniela Schuster, 2005 .

Taspine: bioactivity-guided isolation and molecular ligand-target insight of a potent acetylcholinesterase inhibitor from Magnolia x soulangiana.

Thierry Langer, Daniela Schuster, Judith M Rollinger, 2006, Journal of natural products.

Pharmacophore definition and 3D searches.

T. Langer, Gerhard Wolber, 2004, Drug discovery today. Technologies.

Identification of the putative binding pocket of valerenic acid on GABAA receptors using docking studies and site‐directed mutagenesis

T. Langer, M. Wieder, T. Seidel, 2015, British journal of pharmacology.

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2007, J. Comput. Aided Mol. Des..

Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening

Thierry Langer, Daniela Schuster, Theodora M. Steindl, 2006, J. Chem. Inf. Model..

Synthesis, Single Crystal X-Ray Analysis, Prediction and Study of Pharmacological Activity of 4-(1H-Benzo[d]imidazol-2-yl)-1-Phenyl-1H-1,2,3-triazol-5-Amine and Its Solvates

T. Langer, V. Ivanov, S. Shishkina, 2019, Crystals.

GRAIL: GRids of phArmacophore Interaction fieLds.

Thomas Seidel, Riccardo Martini, Thierry Langer, 2018, Journal of chemical theory and computation.

QPHAR: quantitative pharmacophore activity relationship: method and validation

T. Langer, T. Seidel, S. Kohlbacher, 2021, Journal of Cheminformatics.

Epidermis-Type Lipoxygenase 3 Regulates Adipocyte Differentiation and Peroxisome Proliferator-Activated Receptor γ Activity

K. Kristiansen, L. Madsen, T. Langer, 2010, Molecular and Cellular Biology.

Update on PET Tracer Development for Muscarinic Acetylcholine Receptors

T. Langer, W. Wadsak, V. Pichler, 2021, Pharmaceuticals.

Thiazolyl and Benzothiazolyl Hydrazones Derived from α‐(N)‐ Acetylpyridines and Diazines: Synthesis, Antiproliferative Activity and CoMFA Studies.

T. Langer, H. Grunicke, G. Puerstinger, 1997 .

Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors

Thierry Langer, Daniela Schuster, Rolf W. Hartmann, 2006, J. Chem. Inf. Model..

Predicting drug metabolism induction in silico.

Thierry Langer, Daniela Schuster, Theodora M. Steindl, 2006, Current topics in medicinal chemistry.

Pharmacophore modeling and parallel screening for PPAR ligands

Thierry Langer, Daniela Schuster, Johannes Kirchmair, 2007, J. Comput. Aided Mol. Des..

In vitro and in silico studies of holothurin A on androgen receptor in prostate cancer

T. Langer, T. Seidel, A. Garon, 2021, Journal of biomolecular structure & dynamics.

Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2005, J. Chem. Inf. Model..

R-Modafinil exerts weak effects on spatial memory acquisition and dentate gyrus synaptic plasticity

H. Sitte, T. Langer, H. Hoeger, 2017, PloS one.

Pharmacophore modelling: applications in drug discovery

Thierry Langer, Rémy D Hoffmann, T. Langer, 2006, Expert opinion on drug discovery.

Fragment pharmacophore-based in silico screening: a powerful approach for efficient lead discovery

Maria Dalko-Csiba, Thierry Langer, Roger Rozot, 2016 .

A Novel Dopamine Transporter Inhibitor CE-123 Improves Cognitive Flexibility and Maintains Impulsivity in Healthy Male Rats

T. Langer, P. Popik, G. Lubec, 2017, Front. Behav. Neurosci..

Efficient overlay of small organic molecules using 3D pharmacophores

Thierry Langer, Gerhard Wolber, Alois A. Dornhofer, 2007, J. Comput. Aided Mol. Des..

Discovering COX-inhibiting constituents of Morus root bark: activity-guided versus computer-aided methods.

Thierry Langer, Judith M Rollinger, Hermann Stuppner, 2005, Planta medica.

Strategies for efficient lead structure discovery from natural products.

T. Langer, J. Rollinger, H. Stuppner, 2006, Current medicinal chemistry.

A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS‐CoV‐2

Thomas Seidel, Thierry Langer, Arthur Garon, 2020, Molecular informatics.

Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Cognitive profiling and proteomic analysis of the modafinil analogue S-CE-123 in experienced aged rats

T. Langer, G. Lubec, Judith Wackerlig, 2021, Scientific Reports.

Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

G Wolber, J Kirchmair, S Distinto, 2008, Current medicinal chemistry.

Hit finding: towards 'smarter' approaches.

Thierry Langer, Sharon Bryant, Rémy Hoffmann, 2009, Current opinion in pharmacology.

Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking study of novel inhibitor of hepatitis B: methyl 4-fluoro-3-(morpholinosulfonyl)benzo[b]thiophene-2-carboxylate

T. Langer, V. Ivanov, S. Shishkina, 2019, Heliyon.

Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors

T. Langer, Ugo Perricone, Nedra Mekni, 2021, International journal of molecular sciences.

Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors

Thierry Langer, Eva M. Krovat, T. Langer, 2004, J. Chem. Inf. Model..

Greedy 3-Point Search (G3PS)—A Novel Algorithm for Pharmacophore Alignment

T. Langer, T. Seidel, Christian Permann, 2021, Molecules.

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2006, J. Chem. Inf. Model..

Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models

Thierry Langer, Rémy D. Hoffmann, Daniela Schuster, 2007, J. Chem. Inf. Model..

Comparative Analysis of Protein‐Bound Ligand Conformations with Respect to Catalyst′s Conformational Space Subsampling Algorithms.

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2005 .

Synthesis and Molecular Modeling of New 1-Aryl-3-[4-arylpiperazin-1-yl]-1-propane Derivatives with High Affinity at the Serotonin Transporter and at 5-HT1A Receptors

Eva M. Krovat, T. Langer, S. Guccione, 2002 .

Virtual combinatorial chemistry and in silico screening: Efficient tools for lead structure discovery?

Thierry Langer, T. Langer, G. Wolber, 2004 .

Structure Activity Relationships of Novel Thiazole-Based Modafinil Analogues Acting at Monoamine Transporters.

H. Sitte, M. Zehl, T. Langer, 2019, Journal of medicinal chemistry.

A Molecular Dynamics–Shared Pharmacophore Approach to Boost Early‐Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator‐Activated Receptor α

Thierry Langer, Thomas Seidel, Anna Maria Almerico, 2017, ChemMedChem.

Chemical feature-based pharmacophores and virtual library screening for discovery of new leads.

Thierry Langer, Eva Maria Krovat, Eva M. Krovat, 2003, Current opinion in drug discovery & development.

The Identification of Ligand Features Essential for PXR Activation by Pharmacophore Modeling

Thierry Langer, Daniela Schuster, T. Langer, 2005, J. Chem. Inf. Model..

GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition

Stefano Alcaro, Thierry Langer, Francesco Ortuso, 2006, Bioinform..

Novel, potent, and selective 5-HT3 receptor antagonists based on the arylpiperazine skeleton: synthesis, structure, biological activity, and comparative molecular field analysis studies.

T. Langer, M. Hamon, A. Cagnotto, 1995, Journal of medicinal chemistry.

SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site

Thierry Langer, Lars Richter, Stefan Boresch, 2018, J. Chem. Inf. Model..

The discovery of new 11beta-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening.

Thierry Langer, Daniela Schuster, Alex Odermatt, 2006, Journal of medicinal chemistry.

Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure-Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual Screening

Thierry Langer, Theodora M. Steindl, T. Langer, 2004, J. Chem. Inf. Model..

Structure-Based Pharmacophore Design and Virtual Screening for Novel Angiotensin Converting Enzyme 2 Inhibitors

Thierry Langer, Richard M. Jackson, Monika Rella, 2006, J. Chem. Inf. Model..

Putative dynamics of vasopressin in its V1a receptor binding site.

T. Langer, M. Hibert, A. Kaltenböck, 2003, Receptors & channels.

Pharmacophores and Pharmacophore Searches: LANGER: PHARMACOPHORES AND PHARMACOPHORE SEARCHES O-BK

Thierry Langer, Rémy D. Hoffmann, T. Langer, 2006 .

In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens L.

T. Langer, D. Schuster, P. Markt, 2009, Planta medica.

Chapter 10 – In Silico Screening: Hit Finding from Database Mining

Thierry Langer, Sharon D. Bryant, T. Langer, 2008 .

Heterocyclic Analogues of Modafinil as Novel, Atypical Dopamine Transporter Inhibitors.

H. Sitte, M. Zehl, T. Langer, 2017, Journal of medicinal chemistry.

Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks

Mélaine A. Kuenemann, T. Langer, M. Wieder, 2021, Molecules.

Identification of 2-(4-(Phenylsulfonyl)piperazine-1-yl)pyrimidine Analogues as Novel Inhibitors of Chikungunya Virus

T. Langer, L. Delang, J. Neyts, 2020, ACS Medicinal Chemistry Letters.

Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening

Simona Distinto, Thierry Langer, Daniela Schuster, 2008, J. Chem. Inf. Model..

Tricyclic antipsychotics and antidepressants can inhibit α5‐containing GABAA receptors by two distinct mechanisms

T. Langer, M. Willeit, P. Scholze, 2022, British journal of pharmacology.

3D Pharmacophore Modeling Techniques in Computer‐Aided Molecular Design Using LigandScout

Thomas Seidel, Thierry Langer, Giulio Poli, 2017 .

Evaluating the stability of pharmacophore features using molecular dynamics simulations.

Thierry Langer, Thomas Seidel, Stefan Boresch, 2016, Biochemical and biophysical research communications.

Exploiting a "Beast" in Carbenoid Chemistry: Development of a Straightforward Direct Nucleophilic Fluoromethylation Strategy.

T. Langer, G. Romanazzi, Vittorio Pace, 2017, Journal of the American Chemical Society.

Pharmacophore Models for Virtual Screening

Thierry Langer, Daniela Schuster, Patrick Markt, 2011 .

Design, Virtual Screening, and Synthesis of Antagonists of αIIbβ3 as Antiplatelet Agents.

V. M. Kabanov, Tetiana M. Khristova, T. Langer, 2015, Journal of Medicinal Chemistry.

Inhibitors of prolyl endopeptidase: Characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR

Thierry Langer, Camille-Georges Wermuth, C. Wermuth, 1993, J. Comput. Aided Mol. Des..

Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2007, J. Chem. Inf. Model..

Building a model of interaction at the NK-2 receptors : Polycondensed heterocycles containing the pyrimidoindole skeleton

T. Langer, M. Santagati, S. Guccione, 1998 .

Lead optimization Pharmacophore definition and 3 D searches

T Langer, G Wolber, T. Langer, 2005 .

Structure‐Based Optimization of Benzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B and Low Molecular Weight Protein Tyrosine Phosphatase

T. Langer, P. Paoli, G. Camici, 2009, ChemMedChem.

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations.

Thierry Langer, Gerhard Wolber, Christian Laggner, 2006 .

Data Mining Using Ligand Profiling and Target Fishing

Thierry Langer, Sharon D. Bryant, T. Langer, 2013 .

Pharmacophores in Drug Research

T. Langer, 2010, Molecular informatics.

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening.

K. Kristiansen, T. Langer, E. Flindt, 2008, Journal of medicinal chemistry.

Influence of the Conditions in Pharmacophore Generation, Scoring, and 3D Database Search for Chemical Feature-Based Pharmacophore Models: One Application Study of ETA- and ETB-Selective Antagonists

Thierry Langer, Christian Laggner, Joan R. Cucarull-González, 2006, J. Chem. Inf. Model..