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2020 – today
- 2024
[j35]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): 348-358 (2024)- [i1]Daniel Rose, Oliver Wieder, Thomas Seidel, Thierry Langer:
PharmacoMatch: Efficient 3D Pharmacophore Screening through Neural Subgraph Matching. CoRR abs/2409.06316 (2024) - 2023
- [j34]Jörg Heider, Jonas Kilian, Aleksandra Garifulina, Steffen Hering, Thierry Langer, Thomas Seidel:
Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening. J. Chem. Inf. Model. 63(1): 101-110 (2023) - [j33]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:
Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches. J. Chem. Inf. Model. 63(16): 5244-5258 (2023) - [j32]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): 5549-5570 (2023) - 2021
- [j31]Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel:
QPHAR: quantitative pharmacophore activity relationship: method and validation. J. Cheminformatics 13(1): 57 (2021)
2010 – 2019
- 2019
- [j30]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): 31-37 (2019) - 2018
- [j29]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): 1682-1696 (2018) - 2017
- [j28]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): 365-385 (2017) - 2012
- [j27]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): 867-881 (2012)
2000 – 2009
- 2009
- [j26]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): 1063-1069 (2009) - 2008
- [j25]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): 213-228 (2008) - [j24]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): 1693-1705 (2008) - 2007
- [j23]Birgit Schlegel, Christian Laggner, René Meier, Thierry Langer, David Schnell, Roland Seifert, Holger Stark, Hans-Dieter Höltje, Wolfgang Sippl:
Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening. J. Comput. Aided Mol. Des. 21(8): 437-453 (2007) - [j22]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): 575-590 (2007) - [j21]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): 563-571 (2007) - [j20]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): 1580-1589 (2007) - [j19]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): 2182-2196 (2007) - 2006
- [j18]Francesco Ortuso, Thierry Langer, Stefano Alcaro:
GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition. Bioinform. 22(12): 1449-1455 (2006) - [j17]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): 703-715 (2006) - [j16]Gerhard Wolber, Alois A. Dornhofer, Thierry Langer:
Efficient overlay of small organic molecules using 3D pharmacophores. J. Comput. Aided Mol. Des. 20(12): 773-788 (2006) - [j15]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): 708-716 (2006) - [j14]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): 1301-1311 (2006) - [j13]Joan R. Cucarull-González, Christian Laggner, Thierry Langer:
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. J. Chem. Inf. Model. 46(3): 1439-1455 (2006) - [j12]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): 1848-1861 (2006) - [j11]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): 2146-2157 (2006) - 2005
- [j10]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): 146-159 (2005) - [j9]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): 160-169 (2005) - [j8]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): 422-430 (2005) - [j7]Daniela Schuster, Thierry Langer:
The Identification of Ligand Features Essential for PXR Activation by Pharmacophore Modeling. J. Chem. Inf. Model. 45(2): 431-439 (2005) - [j6]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): 716-724 (2005) - 2004
- [j5]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): 480-488 (2004) - [j4]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): 1123-1129 (2004) - [j3]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): 1849-1856 (2004)
1990 – 1999
- 1998
- [j2]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): 325-330 (1998) - 1993
- [j1]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): 253-262 (1993)
Coauthor Index
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last updated on 2024-10-21 20:30 CEST by the dblp team
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