Inhibitors of prolyl endopeptidase: Characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR. - Thierry Langer; Camille G. Wermuth (J. Comput. Aided Mol. Des., 1993)

On the Use of Chemical Function-Based Alignments as Input for 3D-QSAR. - Thierry Langer; Rémy D. Hoffmann (J. Chem. Inf. Comput. Sci., 1998)

Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors. - Eva M. Krovat; Thierry Langer (J. Chem. Inf. Model., 2004)

Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example. - Judith M. Rollinger; Sabine Haupt; Hermann Stuppner; Thierry Langer (J. Chem. Inf. Model., 2004)

Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure-Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual Screening. - Theodora M. Steindl; Thierry Langer (J. Chem. Inf. Model., 2004)

Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms. - Johannes Kirchmair; Christian Laggner; Gerhard Wolber; Thierry Langer (J. Chem. Inf. Model., 2005)

Pharmacophore Identification, in Silico Screening, and Virtual Library Design for Inhibitors of the Human Factor Xa. - Eva M. Krovat; Karin H. Frühwirth; Thierry Langer (J. Chem. Inf. Model., 2005)

The Identification of Ligand Features Essential for PXR Activation by Pharmacophore Modeling. - Daniela Schuster 001; Thierry Langer (J. Chem. Inf. Model., 2005)

Human Rhinovirus 3C Protease: Generation of Pharmacophore Models for Peptidic and Nonpeptidic Inhibitors and Their Application in Virtual Screening. - Theodora M. Steindl; Christian Laggner; Thierry Langer (J. Chem. Inf. Model., 2005)

LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters. - Gerhard Wolber; Thierry Langer (J. Chem. Inf. Model., 2005)

GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition. - Francesco Ortuso; Thierry Langer; Stefano Alcaro (Bioinform., 2006)

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening. - Theodora M. Steindl; Daniela Schuster 001; Gerhard Wolber; Christian Laggner; Thierry Langer (J. Comput. Aided Mol. Des., 2006)

Efficient overlay of small organic molecules using 3D pharmacophores. - Gerhard Wolber; Alois A. Dornhofer; Thierry Langer (J. Comput. Aided Mol. Des., 2006)

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

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations. - Johannes Kirchmair; Gerhard Wolber; Christian Laggner; Thierry Langer (J. Chem. Inf. Model., 2006)

Structure-Based Pharmacophore Design and Virtual Screening for Novel Angiotensin Converting Enzyme 2 Inhibitors. - Monika Rella; Christopher A. Rushworth; Jodie L. Guy; Anthony J. Turner; Thierry Langer; Richard M. Jackson (J. Chem. Inf. Model., 2006)

Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors. - Daniela Schuster 001; Christian Laggner; Theodora M. Steindl; Anja Palusczak; Rolf W. Hartmann; Thierry Langer (J. Chem. Inf. Model., 2006)

Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening. - Theodora M. Steindl; Daniela Schuster 001; Christian Laggner; Thierry Langer (J. Chem. Inf. Model., 2006)

Pharmacophore modeling and parallel screening for PPAR ligands. - Patrick Markt; Daniela Schuster 001; Johannes Kirchmair; Christian Laggner; Thierry Langer (J. Comput. Aided Mol. Des., 2007)

Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening. - Birgit Schlegel; Christian Laggner; René Meier 002; Thierry Langer; David Schnell; Roland Seifert; Holger Stark; Hans-Dieter Höltje; Wolfgang Sippl (J. Comput. Aided Mol. Des., 2007)

Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches. - Johannes Kirchmair; Stojanka Ristic; Kathrin Eder; Patrick Markt; Gerhard Wolber; Christian Laggner; Thierry Langer (J. Chem. Inf. Model., 2007)

DNA Minor Groove Pharmacophores Describing Sequence Specific Properties. - Gudrun M. Spitzer; Bernd Wellenzohn; Christian Laggner; Thierry Langer; Klaus R. Liedl (J. Chem. Inf. Model., 2007)

Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models. - Theodora M. Steindl; Daniela Schuster 001; Christian Laggner; Karen Chuang; Rémy D. Hoffmann; Thierry Langer (J. Chem. Inf. Model., 2007)

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes? - Johannes Kirchmair; Patrick Markt; Simona Distinto; Gerhard Wolber; Thierry Langer (J. Comput. Aided Mol. Des., 2008)

Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening. - Patrick Markt; Caroline McGoohan; Brian Walker; Johannes Kirchmair; Clemens Feldmann; Gabriella De Martino; Gudrun M. Spitzer; Simona Distinto; Daniela Schuster 001; Gerhard Wolber; Christian Laggner; Thierry Langer (J. Chem. Inf. Model., 2008)

Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds. - Gudrun M. Spitzer; Bernd Wellenzohn; Patrick Markt; Johannes Kirchmair; Thierry Langer; Klaus R. Liedl (J. Chem. Inf. Model., 2009)

Recognizing Pitfalls in Virtual Screening: A Critical Review. - Thomas Scior; Andreas Bender 002; Gary Tresadern; José L. Medina-Franco; Karina Martínez-Mayorga; Thierry Langer; Karina Cuanalo-Contreras; Dimitris K. Agrafiotis (J. Chem. Inf. Model., 2012)

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations. - Marcus Wieder; Arthur Garon; Ugo Perricone; Stefan Boresch; Thomas Seidel; Anna Maria Almerico; Thierry Langer (J. Chem. Inf. Model., 2017)

SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site. - 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 (J. Chem. Inf. Model., 2018)

LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources. - Thomas Kainrad; Sascha Hunold; Thomas Seidel; Thierry Langer (J. Chem. Inf. Model., 2019)

QPHAR: quantitative pharmacophore activity relationship: method and validation. - Stefan M. Kohlbacher; Thierry Langer; Thomas Seidel (J. Cheminformatics, 2021)

Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening. - Jörg Heider; Jonas Kilian; Aleksandra Garifulina; Steffen Hering; Thierry Langer; Thomas Seidel (J. Chem. Inf. Model., 2023)

Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches. - 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; et al. (J. Chem. Inf. Model., 2023)

High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment. - Thomas Seidel; Christian Permann; Oliver Wieder; Stefan M. Kohlbacher; Thierry Langer (J. Chem. Inf. Model., 2023)

PharmacoMatch: Efficient 3D Pharmacophore Screening through Neural Subgraph Matching. - Daniel Rose; Oliver Wieder; Thomas Seidel; Thierry Langer (CoRR, 2024)

Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. - Ya Chen 002; Thomas Seidel; Roxane Axel Jacob; Steffen Hirte; Angelica Mazzolari; Alessandro Pedretti; Giulio Vistoli; Thierry Langer; Filip Miljkovic; Johannes Kirchmair (J. Chem. Inf. Model., 2024)

PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching. - Daniel Rose; Oliver Wieder; Thomas Seidel; Thierry Langer (ICLR, 2025)

GRADE and X-GRADE: Unveiling Novel Protein-Ligand Interaction Fingerprints Based on GRAIL Scores. - Christian Fellinger; Thomas Seidel; Benjamin Merget; Klaus-Jürgen Schleifer; Thierry Langer (J. Chem. Inf. Model., 2025)