Thierry Langer

Publication Activity (10 Years)

Years Active: 1993-2024
Publications (10 Years): 8

Top Topics

Chemical Structures

Virtual Screening

Optimization Algorithm

Molecular Dynamics Simulations

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Giulio Vistoli, Thierry Langer, Filip Miljkovic, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. J. Chem. Inf. Model. 64 (2) (2024)
Jörg Heider, Jonas Kilian, Aleksandra Garifulina, Steffen Hering, Thierry Langer, Thomas Seidel
: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening. J. Chem. Inf. Model. 63 (1) (2023)
Thomas Seidel, Christian Permann, Oliver Wieder, Stefan M. Kohlbacher, Thierry Langer
High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment. J. Chem. Inf. Model. 63 (17) (2023)
Piyatida Pojtanadithee, Kowit Hengphasatporn, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, I. Putu Sukanadi, Warinthorn Chavasiri, Peter Wolschann, Thierry Langer, Yasuteru Shigeta, Phornphimon Maitarad, Kamonpan Sanachai, Thanyada Rungrotmongkol
through Structure-Based Virtual Screening and Experimental Approaches. J. Chem. Inf. Model. 63 (16) (2023)
Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel
QPHAR: quantitative pharmacophore activity relationship: method and validation. J. Cheminformatics 13 (1) (2021)
Thomas Kainrad, Sascha Hunold, Thomas Seidel, Thierry Langer
LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources. J. Chem. Inf. Model. 59 (1) (2019)
David C. B. Siebert, Marcus Wieder, Lydia Schlener, Petra Scholze, Stefan Boresch, Thierry Langer, Michael Schnürch, Marko D. Mihovilovic, Lars Richter, Margot Ernst, Gerhard F. Ecker
SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site. J. Chem. Inf. Model. 58 (8) (2018)
Marcus Wieder, Arthur Garon, Ugo Perricone, Stefan Boresch, Thomas Seidel, Anna Maria Almerico, Thierry Langer
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations. J. Chem. Inf. Model. 57 (2) (2017)
Thomas Scior, Andreas Bender, Gary Tresadern, José L. Medina-Franco, Karina Martínez-Mayorga, Thierry Langer, Karina Cuanalo-Contreras, Dimitris K. Agrafiotis
Recognizing Pitfalls in Virtual Screening: A Critical Review. J. Chem. Inf. Model. 52 (4) (2012)
Gudrun M. Spitzer, Bernd Wellenzohn, Patrick Markt, Johannes Kirchmair, Thierry Langer, Klaus R. Liedl
Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds. J. Chem. Inf. Model. 49 (4) (2009)
Patrick Markt, Caroline McGoohan, Brian Walker, Johannes Kirchmair, Clemens Feldmann, Gabriella De Martino, Gudrun M. Spitzer, Simona Distinto, Daniela Schuster, Gerhard Wolber, Christian Laggner, Thierry Langer
Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening. J. Chem. Inf. Model. 48 (8) (2008)
Johannes Kirchmair, Patrick Markt, Simona Distinto, Gerhard Wolber, Thierry Langer
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes? J. Comput. Aided Mol. Des. 22 (3-4) (2008)
Johannes Kirchmair, Stojanka Ristic, Kathrin Eder, Patrick Markt, Gerhard Wolber, Christian Laggner, Thierry Langer
Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches. J. Chem. Inf. Model. 47 (6) (2007)
Gudrun M. Spitzer, Bernd Wellenzohn, Christian Laggner, Thierry Langer, Klaus R. Liedl
DNA Minor Groove Pharmacophores Describing Sequence Specific Properties. J. Chem. Inf. Model. 47 (4) (2007)
Theodora M. Steindl, Daniela Schuster, Christian Laggner, Karen Chuang, Rémy D. Hoffmann, Thierry Langer
Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models. J. Chem. Inf. Model. 47 (2) (2007)
Birgit Schlegel, Christian Laggner, René Meier, Thierry Langer, David Schnell, Roland Seifert, Holger Stark, Hans-Dieter Höltje, Wolfgang Sippl
receptor for ligand docking and pharmacophore-based screening. J. Comput. Aided Mol. Des. 21 (8) (2007)
Patrick Markt, Daniela Schuster, Johannes Kirchmair, Christian Laggner, Thierry Langer
Pharmacophore modeling and parallel screening for PPAR ligands. J. Comput. Aided Mol. Des. 21 (10-11) (2007)
Johannes Kirchmair, Gerhard Wolber, Christian Laggner, Thierry Langer
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations. J. Chem. Inf. Model. 46 (4) (2006)
Francesco Ortuso, Thierry Langer, Stefano Alcaro
GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition. Bioinform. 22 (12) (2006)
Monika Rella, Christopher A. Rushworth, Jodie L. Guy, Anthony J. Turner, Thierry Langer, Richard M. Jackson
Structure-Based Pharmacophore Design and Virtual Screening for Novel Angiotensin Converting Enzyme 2 Inhibitors. J. Chem. Inf. Model. 46 (2) (2006)
Theodora M. Steindl, Daniela Schuster, Gerhard Wolber, Christian Laggner, Thierry Langer
High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening. J. Comput. Aided Mol. Des. 20 (12) (2006)
Theodora M. Steindl, Daniela Schuster, Christian Laggner, Thierry Langer
Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening. J. Chem. Inf. Model. 46 (5) (2006)
Joan R. Cucarull-González, Christian Laggner, Thierry Langer
-Selective Antagonists. J. Chem. Inf. Model. 46 (3) (2006)
Daniela Schuster, Christian Laggner, Theodora M. Steindl, Anja Palusczak, Rolf W. Hartmann, Thierry Langer
Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors. J. Chem. Inf. Model. 46 (3) (2006)
Gerhard Wolber, Alois A. Dornhofer, Thierry Langer
Efficient overlay of small organic molecules using 3D pharmacophores. J. Comput. Aided Mol. Des. 20 (12) (2006)
Gerhard Wolber, Thierry Langer
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters. J. Chem. Inf. Model. 45 (1) (2005)
Theodora M. Steindl, Christian Laggner, Thierry Langer
Human Rhinovirus 3C Protease: Generation of Pharmacophore Models for Peptidic and Nonpeptidic Inhibitors and Their Application in Virtual Screening. J. Chem. Inf. Model. 45 (3) (2005)
Eva M. Krovat, Karin H. Frühwirth, Thierry Langer
Pharmacophore Identification, in Silico Screening, and Virtual Library Design for Inhibitors of the Human Factor Xa. J. Chem. Inf. Model. 45 (1) (2005)
Johannes Kirchmair, Christian Laggner, Gerhard Wolber, Thierry Langer
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms. J. Chem. Inf. Model. 45 (2) (2005)
Daniela Schuster, Thierry Langer
The Identification of Ligand Features Essential for PXR Activation by Pharmacophore Modeling. J. Chem. Inf. Model. 45 (2) (2005)
Judith M. Rollinger, Sabine Haupt, Hermann Stuppner, Thierry Langer
Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example. J. Chem. Inf. Model. 44 (2) (2004)
Eva M. Krovat, Thierry Langer
Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors. J. Chem. Inf. Model. 44 (3) (2004)
Theodora M. Steindl, Thierry Langer
Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure-Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual Screening. J. Chem. Inf. Model. 44 (5) (2004)
Thierry Langer, Rémy D. Hoffmann
On the Use of Chemical Function-Based Alignments as Input for 3D-QSAR. J. Chem. Inf. Comput. Sci. 38 (2) (1998)
Thierry Langer, Camille G. Wermuth
Inhibitors of prolyl endopeptidase: Characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR. J. Comput. Aided Mol. Des. 7 (3) (1993)