Thierry Langer

40 papers A* 1Journal 39
YearRankTypeTitle / Venue / Authors
2026 J jnl
Application of Semiempirical Quantum Mechanical Methods To Accurately Estimate Ligand-Binding Structure in Biological Systems: Protein Kinase Case Study.
J. Chem. Inf. Model.
Charles-Alexandre Mattelaer, Roberto Fino, Christian Permann, Thierry Langer, Edgar Jacoby, Jeremy N. Harvey
2025 J jnl
GRADE and X-GRADE: Unveiling Novel Protein-Ligand Interaction Fingerprints Based on GRAIL Scores.
J. Chem. Inf. Model.
Christian Fellinger, Thomas Seidel, Benjamin Merget, Klaus-Jürgen Schleifer, Thierry Langer
2025 J jnl
NEAT: Neighborhood-Guided, Efficient, Autoregressive Set Transformer for 3D Molecular Generation.
CoRR
Daniel Rose, Roxane Axel Jacob, Johannes Kirchmair, Thierry Langer
2025 A* conf
PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching.
ICLR
Daniel Rose, Oliver Wieder, Thomas Seidel, Thierry Langer
2025 J jnl
Prediction of Activity and Selectivity Profiles of Sigma Receptor Ligands Using Machine Learning Approaches.
J. Chem. Inf. Model.
Lisa Lombardo, Verena Battisti, Thierry Langer, Rosaria Gitto, Laura De Luca
2024 J jnl
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation.
J. Chem. Inf. Model.
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Giulio Vistoli, Thierry Langer, Filip Miljkovic, Johannes Kirchmair
2024 J jnl
PharmacoMatch: Efficient 3D Pharmacophore Screening through Neural Subgraph Matching.
CoRR
Daniel Rose, Oliver Wieder, Thomas Seidel, Thierry Langer
2023 J jnl
High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment.
J. Chem. Inf. Model.
Thomas Seidel, Christian Permann, Oliver Wieder, Stefan M. Kohlbacher, Thierry Langer
2023 J jnl
Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CL
J. Chem. Inf. Model.
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
2021 J jnl
QPHAR: quantitative pharmacophore activity relationship: method and validation.
J. Cheminformatics
Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel
2019 J jnl
LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources.
J. Chem. Inf. Model.
Thomas Kainrad, Sascha Hunold, Thomas Seidel, Thierry Langer
2018 J jnl
SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site.
J. Chem. Inf. Model.
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
2017 J jnl
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations.
J. Chem. Inf. Model.
Marcus Wieder, Arthur Garon, Ugo Perricone, Stefan Boresch, Thomas Seidel, Anna Maria Almerico, Thierry Langer
2012 J jnl
Recognizing Pitfalls in Virtual Screening: A Critical Review.
J. Chem. Inf. Model.
Thomas Scior, Andreas Bender, Gary Tresadern, José L. Medina-Franco, Karina Martínez-Mayorga, Thierry Langer, Karina Cuanalo-Contreras, Dimitris K. Agrafiotis
2009 J jnl
Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds.
J. Chem. Inf. Model.
Gudrun M. Spitzer, Bernd Wellenzohn, Patrick Markt, Johannes Kirchmair, Thierry Langer, Klaus R. Liedl
2008 J jnl
Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening.
J. Chem. Inf. Model.
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
2008 J jnl
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.
Johannes Kirchmair, Patrick Markt, Simona Distinto, Gerhard Wolber, Thierry Langer
2007 J jnl
DNA Minor Groove Pharmacophores Describing Sequence Specific Properties.
J. Chem. Inf. Model.
Gudrun M. Spitzer, Bernd Wellenzohn, Christian Laggner, Thierry Langer, Klaus R. Liedl
2007 J jnl
Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches.
J. Chem. Inf. Model.
Johannes Kirchmair, Stojanka Ristic, Kathrin Eder, Patrick Markt, Gerhard Wolber, Christian Laggner, Thierry Langer
2007 J jnl
Generation of a homology model of the human histamine H
J. Comput. Aided Mol. Des.
Birgit Schlegel, Christian Laggner, René Meier, Thierry Langer, David Schnell, Roland Seifert, Holger Stark, Hans-Dieter Höltje, Wolfgang Sippl
2007 J jnl
Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models.
J. Chem. Inf. Model.
Theodora M. Steindl, Daniela Schuster, Christian Laggner, Karen Chuang, Rémy D. Hoffmann, Thierry Langer
2007 J jnl
Pharmacophore modeling and parallel screening for PPAR ligands.
J. Comput. Aided Mol. Des.
Patrick Markt, Daniela Schuster, Johannes Kirchmair, Christian Laggner, Thierry Langer
2006 J jnl
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.
Johannes Kirchmair, Gerhard Wolber, Christian Laggner, Thierry Langer
2006 J jnl
Efficient overlay of small organic molecules using 3D pharmacophores.
J. Comput. Aided Mol. Des.
Gerhard Wolber, Alois A. Dornhofer, Thierry Langer
2006 J jnl
GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition.
Bioinform.
Francesco Ortuso, Thierry Langer, Stefano Alcaro
2006 J jnl
High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening.
J. Comput. Aided Mol. Des.
Theodora M. Steindl, Daniela Schuster, Gerhard Wolber, Christian Laggner, Thierry Langer
2006 J jnl
Influence of the Conditions in Pharmacophore Generation, Scoring, and 3D Database Search for Chemical Feature-Based Pharmacophore Models: One Application Study of ET
J. Chem. Inf. Model.
Joan R. Cucarull-González, Christian Laggner, Thierry Langer
2006 J jnl
Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening.
J. Chem. Inf. Model.
Theodora M. Steindl, Daniela Schuster, Christian Laggner, Thierry Langer
2006 J jnl
Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors.
J. Chem. Inf. Model.
Daniela Schuster, Christian Laggner, Theodora M. Steindl, Anja Palusczak, Rolf W. Hartmann, Thierry Langer
2006 J jnl
Structure-Based Pharmacophore Design and Virtual Screening for Novel Angiotensin Converting Enzyme 2 Inhibitors.
J. Chem. Inf. Model.
Monika Rella, Christopher A. Rushworth, Jodie L. Guy, Anthony J. Turner, Thierry Langer, Richard M. Jackson
2005 J jnl
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms.
J. Chem. Inf. Model.
Johannes Kirchmair, Christian Laggner, Gerhard Wolber, Thierry Langer
2005 J jnl
Human Rhinovirus 3C Protease: Generation of Pharmacophore Models for Peptidic and Nonpeptidic Inhibitors and Their Application in Virtual Screening.
J. Chem. Inf. Model.
Theodora M. Steindl, Christian Laggner, Thierry Langer
2005 J jnl
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters.
J. Chem. Inf. Model.
Gerhard Wolber, Thierry Langer
2005 J jnl
Pharmacophore Identification, in Silico Screening, and Virtual Library Design for Inhibitors of the Human Factor Xa.
J. Chem. Inf. Model.
Eva M. Krovat, Karin H. Frühwirth, Thierry Langer
2005 J jnl
The Identification of Ligand Features Essential for PXR Activation by Pharmacophore Modeling.
J. Chem. Inf. Model.
Daniela Schuster, Thierry Langer
2004 J jnl
Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example.
J. Chem. Inf. Model.
Judith M. Rollinger, Sabine Haupt, Hermann Stuppner, Thierry Langer
2004 J jnl
Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors.
J. Chem. Inf. Model.
Eva M. Krovat, Thierry Langer
2004 J jnl
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.
Theodora M. Steindl, Thierry Langer
1998 J jnl
On the Use of Chemical Function-Based Alignments as Input for 3D-QSAR.
J. Chem. Inf. Comput. Sci.
Thierry Langer, Rémy D. Hoffmann
1993 J jnl
Inhibitors of prolyl endopeptidase: Characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR.
J. Comput. Aided Mol. Des.
Thierry Langer, Camille G. Wermuth