Thierry Langer - researchr alias

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Viewing Publication 1 - 37 from 37

2025

GRADE and X-GRADE: Unveiling Novel Protein-Ligand Interaction Fingerprints Based on GRAIL ScoresChristian Fellinger, Thomas Seidel, Benjamin Merget, Klaus-Jürgen Schleifer, Thierry Langer. jcisd, 65(5):2456-2475, 2025. [doi]

PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph MatchingDaniel Rose, Oliver Wieder, Thomas Seidel, Thierry Langer. iclr 2025: [doi]

2024

Active Learning Approach for Guiding Site-of-Metabolism Measurement and AnnotationYa Chen 0002, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Giulio Vistoli, Thierry Langer, Filip Miljkovic, Johannes Kirchmair. jcisd, 64(2):348-358, 2024. [doi]

2023

Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual ScreeningJörg Heider, Jonas Kilian, Aleksandra Garifulina, Steffen Hering, Thierry Langer, Thomas Seidel. jcisd, 63(1):101-110, 2023. [doi]

pro through Structure-Based Virtual Screening and Experimental ApproachesPiyatida 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. jcisd, 63(16):5244-5258, August 2023. [doi]

High-Quality Conformer Generation with CONFORGE: Algorithm and Performance AssessmentThomas Seidel, Christian Permann, Oliver Wieder, Stefan M. Kohlbacher, Thierry Langer. jcisd, 63(17):5549-5570, September 2023. [doi]

2021

QPHAR: quantitative pharmacophore activity relationship: method and validationStefan M. Kohlbacher, Thierry Langer, Thomas Seidel. jcheminf, 13(1):57, 2021. [doi]

2019

LigandScout Remote: A New User-Friendly Interface for HPC and Cloud ResourcesThomas Kainrad, Sascha Hunold, Thomas Seidel, Thierry Langer. jcisd, 59(1):31-37, 2019. [doi]

2018

SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine SiteDavid 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. jcisd, 58(8):1682-1696, 2018. [doi]

2017

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics SimulationsMarcus Wieder, Arthur Garon, Ugo Perricone, Stefan Boresch, Thomas Seidel, Anna Maria Almerico, Thierry Langer. jcisd, 57(2):365-385, 2017. [doi]

2012

Recognizing Pitfalls in Virtual Screening: A Critical ReviewThomas Scior, Andreas Bender, Gary Tresadern, José L. Medina-Franco, Karina Martínez-Mayorga, Thierry Langer, Karina Cuanalo-Contreras, Dimitris K. Agrafiotis. jcisd, 52(4):867-881, 2012. [doi]

2009

Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New ScaffoldsGudrun M. Spitzer, Bernd Wellenzohn, Patrick Markt, Johannes Kirchmair, Thierry Langer, Klaus R. Liedl. jcisd, 49(4):1063-1069, 2009. [doi]

2008

2007

Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based ApproachesJohannes Kirchmair, Stojanka Ristic, Kathrin Eder, Patrick Markt, Gerhard Wolber, Christian Laggner, Thierry Langer. jcisd, 47(6):2182-2196, 2007. [doi]

Pharmacophore modeling and parallel screening for PPAR ligandsPatrick Markt, Daniela Schuster, Johannes Kirchmair, Christian Laggner, Thierry Langer. jcamd, 21(10-11):575-590, 2007. [doi]

3 receptor for ligand docking and pharmacophore-based screeningBirgit Schlegel, Christian Laggner, René Meier, Thierry Langer, David Schnell, Roland Seifert, Holger Stark, Hans-Dieter Höltje, Wolfgang Sippl. jcamd, 21(8):437-453, 2007. [doi]

DNA Minor Groove Pharmacophores Describing Sequence Specific PropertiesGudrun M. Spitzer, Bernd Wellenzohn, Christian Laggner, Thierry Langer, Klaus R. Liedl. jcisd, 47(4):1580-1589, 2007. [doi]

Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore ModelsTheodora M. Steindl, Daniela Schuster, Christian Laggner, Karen Chuang, Rémy D. Hoffmann, Thierry Langer. jcisd, 47(2):563-571, 2007. [doi]

2006

Influence of the Conditions in Pharmacophore Generation, Scoring, and 3D Database Search for Chemical Feature-Based Pharmacophore Models: One Application Study of ET::A::- and ET::B::-Selective AntagonistsJoan R. Cucarull-González, Christian Laggner, Thierry Langer. jcisd, 46(3):1439-1455, 2006. [doi]

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand ConformationsJohannes Kirchmair, Gerhard Wolber, Christian Laggner, Thierry Langer. jcisd, 46(4):1848-1861, 2006. [doi]

GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognitionFrancesco Ortuso, Thierry Langer, Stefano Alcaro. bioinformatics, 22(12):1449-1455, 2006. [doi]

Structure-Based Pharmacophore Design and Virtual Screening for Novel Angiotensin Converting Enzyme 2 InhibitorsMonika Rella, Christopher A. Rushworth, Jodie L. Guy, Anthony J. Turner, Thierry Langer, Richard M. Jackson. jcisd, 46(2):708-716, 2006. [doi]

Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) InhibitorsDaniela Schuster, Christian Laggner, Theodora M. Steindl, Anja Palusczak, Rolf W. Hartmann, Thierry Langer. jcisd, 46(3):1301-1311, 2006. [doi]

Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual ScreeningTheodora M. Steindl, Daniela Schuster, Christian Laggner, Thierry Langer. jcisd, 46(5):2146-2157, 2006. [doi]

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screeningTheodora M. Steindl, Daniela Schuster, Gerhard Wolber, Christian Laggner, Thierry Langer. jcamd, 20(12):703-715, 2006. [doi]

Efficient overlay of small organic molecules using 3D pharmacophoresGerhard Wolber, Alois A. Dornhofer, Thierry Langer. jcamd, 20(12):773-788, 2006. [doi]

2005

Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst s Conformational Space Subsampling AlgorithmsJohannes Kirchmair, Christian Laggner, Gerhard Wolber, Thierry Langer. jcisd, 45(2):422-430, 2005. [doi]

Pharmacophore Identification, in Silico Screening, and Virtual Library Design for Inhibitors of the Human Factor XaEva M. Krovat, Karin H. FrÃ¼hwirth, Thierry Langer. jcisd, 45(1):146-159, 2005. [doi]

The Identification of Ligand Features Essential for PXR Activation by Pharmacophore ModelingDaniela Schuster, Thierry Langer. jcisd, 45(2):431-439, 2005. [doi]

Human Rhinovirus 3C Protease: Generation of Pharmacophore Models for Peptidic and Nonpeptidic Inhibitors and Their Application in Virtual ScreeningTheodora M. Steindl, Christian Laggner, Thierry Langer. jcisd, 45(3):716-724, 2005. [doi]

LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening FiltersGerhard Wolber, Thierry Langer. jcisd, 45(1):160-169, 2005. [doi]

2004

Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin InhibitorsEva M. Krovat, Thierry Langer. jcisd, 44(3):1123-1129, 2004. [doi]

Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application ExampleJudith M. Rollinger, Sabine Haupt, Hermann Stuppner, Thierry Langer. jcisd, 44(2):480-488, 2004. [doi]

Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure-Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual ScreeningTheodora M. Steindl, Thierry Langer. jcisd, 44(5):1849-1856, 2004. [doi]

1998

On the Use of Chemical Function-Based Alignments as Input for 3D-QSARThierry Langer, Rémy D. Hoffmann. jcisd, 38(2):325-330, 1998. [doi]

1993

Inhibitors of prolyl endopeptidase: Characterization of the pharmacophoric pattern using conformational analysis and 3D-QSARThierry Langer, Camille G. Wermuth. jcamd, 7(3):253-262, 1993.

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1998

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