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Thierry Langer
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2020 – today
- 2024
- [j35]Ya Chen
, Thomas Seidel
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. J. Chem. Inf. Model. 64(2): 348-358 (2024) - [i1]Daniel Rose
PharmacoMatch: Efficient 3D Pharmacophore Screening through Neural Subgraph Matching. CoRR abs/2409.06316 (2024) - 2023
- [j34]Jörg Heider
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
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
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
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
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
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
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
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
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
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
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
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
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
DNA Minor Groove Pharmacophores Describing Sequence Specific Properties. J. Chem. Inf. Model. 47(4): 1580-1589 (2007) - [j19]Johannes Kirchmair
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
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
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
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
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
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
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
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
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
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
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
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
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
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 21:29 CEST by the dblp team
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