Thierry Langer

ResearcherID Scopus Author ID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 43

Top Topics

Estrogen Receptor

Highly Efficient

Molecular Dynamics

Cognitive Decline

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry. B

International journal of molecular sciences

This page only lists publications with an associated author ORCID identifier.

Publications

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of chemical theory and computation (2024)
Eduardo Rene Perez Gonzalez, Bernhard Reck, Predrag Kalaba, Thierry Langer, Johann Leban, Gert Lubec
Process Development and Scale-Up of a Novel Atypical DAT Inhibitor ( S )-CE-123. ACS omega 9 (11) (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of chemical theory and computation 20 (7) (2024)
Eduardo Rene Perez Gonzalez, Bernhard Reck, Predrag Kalaba, Thierry Langer, Johann Leban, Gert Lubec
Process Development and Scale-Up of a Novel Atypical DAT Inhibitor ( S )-CE-123. ACS omega 9 (11) (2024)
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey P F Wood, Marcus Wieder, Stefan Boresch
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. The journal of physical chemistry. B (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey P F Wood, Marcus Wieder, Stefan Boresch
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. The journal of physical chemistry. B 128 (28) (2024)
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey P F Wood, Marcus Wieder, Stefan Boresch
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. The journal of physical chemistry. B 128 (28) (2024)
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey P F Wood, Marcus Wieder, Stefan Boresch
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. The journal of physical chemistry. B 128 (28) (2024)
Iva Spreitzer, Josefin Keife, Tobias Strasser, Predrag Kalaba, Jana Lubec, Winfried Neuhaus, Gert Lubec, Thierry Langer, Judith Wackerlig, Irena Loryan
Pharmacokinetics of Novel Dopamine Transporter Inhibitor CE-123 and Modafinil with a Focus on Central Nervous System Distribution. International journal of molecular sciences 24 (23) (2023)
Thomas Seidel, Christian Permann, Oliver Wieder, Stefan M Kohlbacher, Thierry Langer
High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment. Journal of chemical information and modeling (2023)
Alexander Titz, Felix Pape, María Méndez, Philipp Barbie, Andrea Unzue Lopez, Julien Lefranc, Franca-Maria Klingler, Gerhard Hessler, Thierry Langer, Eleonora Diamanti, Matthias Schiedel
Back in Person: Frontiers in Medicinal Chemistry 2023. ChemMedChem (2023)
Jana Lubec, Ahmed M Hussein, Predrag Kalaba, Daniel Daba Feyissa, Edgar Arias-Sandoval, Anita Cybulska-Klosowicz, Mekite Bezu, Tamara Stojanovic, Volker Korz, Jovana Malikovic, Nilima Y Aher, Martin Zehl, Vladimir Dragacevic, Johann Jakob Leban, Claudia Sagheddu, Judith Wackerlig, Marco Pistis, Merce Correa, Thierry Langer, Ernst Urban, Harald Höger, Gert Lubec
Low-Affinity/High-Selectivity Dopamine Transport Inhibition Sufficient to Rescue Cognitive Functions in the Aging Rat. Biomolecules 13 (3) (2023)
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 3CL pro through Structure-Based Virtual Screening and Experimental Approaches. Journal of chemical information and modeling (2023)
Jana Lubec, Ahmed M Hussein, Predrag Kalaba, Daniel Daba Feyissa, Edgar Arias-Sandoval, Anita Cybulska-Klosowicz, Mekite Bezu, Tamara Stojanovic, Volker Korz, Jovana Malikovic, Nilima Y Aher, Martin Zehl, Vladimir Dragacevic, Johann Jakob Leban, Claudia Sagheddu, Judith Wackerlig, Marco Pistis, Merce Correa, Thierry Langer, Ernst Urban, Harald Höger, Gert Lubec
Low-Affinity/High-Selectivity Dopamine Transport Inhibition Sufficient to Rescue Cognitive Functions in the Aging Rat. Biomolecules 13 (3) (2023)
Predrag Kalaba, Katharina Pacher, Philip John Neill, Vladimir Dragacevic, Martin Zehl, Judith Wackerlig, Michael Kirchhofer, Simone B Sartori, Hubert Gstach, Shima Kouhnavardi, Anna Fabisikova, Matthias Pillwein, Francisco J Monje, Karl Ebner, Alexander Roller, Nicolas Singewald, Ernst Urban, Thierry Langer, Christian Pifl, Jana Lubec, Johann Jakob Leban, Gert Lubec
Chirality Matters: Fine-Tuning of Novel Monoamine Reuptake Inhibitors Selectivity through Manipulation of Stereochemistry. Biomolecules 13 (9) (2023)
Jana Lubec, Ahmed M Hussein, Predrag Kalaba, Daniel Daba Feyissa, Edgar Arias-Sandoval, Anita Cybulska-Klosowicz, Mekite Bezu, Tamara Stojanovic, Volker Korz, Jovana Malikovic, Nilima Y Aher, Martin Zehl, Vladimir Dragacevic, Johann Jakob Leban, Claudia Sagheddu, Judith Wackerlig, Marco Pistis, Merce Correa, Thierry Langer, Ernst Urban, Harald Höger, Gert Lubec
Low-Affinity/High-Selectivity Dopamine Transport Inhibition Sufficient to Rescue Cognitive Functions in the Aging Rat. Biomolecules 13 (3) (2023)
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. Journal of chemical information and modeling (2022)
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. Journal of chemical information and modeling 63 (1) (2022)
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. Journal of chemical information and modeling 63 (1) (2022)
Stefan Michael Kohlbacher, Matthias Schmid, Thomas Seidel, Thierry Langer
Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation. Pharmaceuticals (Basel, Switzerland) 15 (9) (2022)
Laura Ielo, Vincenzo Patamia, Andrea Citarella, Thomas Efferth, Nasim Shahhamzehei, Tanja Schirmeister, Claudio Stagno, Thierry Langer, Antonio Rescifina, Nicola Micale, Vittorio Pace
Novel Class of Proteasome Inhibitors: In Silico and In Vitro Evaluation of Diverse Chloro(trifluoromethyl)aziridines. International journal of molecular sciences 23 (20) (2022)
Kamonpan Sanachai, Panupong Mahalapbutr, Kowit Hengphasatporn, Yasuteru Shigeta, Supaphorn Seetaha, Lueacha Tabtimmai, Thierry Langer, Peter Wolschann, Tanakorn Kittikool, Sirilata Yotphan, Kiattawee Choowongkomon, Thanyada Rungrotmongkol
Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases. ACS omega 7 (37) (2022)
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. Journal of chemical information and modeling 63 (1) (2022)
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. Journal of chemical information and modeling 63 (1) (2022)
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. Journal of chemical information and modeling 63 (1) (2022)
Kanta Pranweerapaiboon, Arthur Garon, Thomas Seidel, Sirorat Janta, Anuchit Plubrukarn, Kulathida Chaithirayanon, Thierry Langer
In vitro and in silico studies of holothurin A on androgen receptor in prostate cancer. Journal of biomolecular structure & dynamics (2021)
Oliver Wieder, Melaine A Kuenemann, Marcus Wieder, Thomas Seidel, Christophe Meyer, Sharon D Bryant, Thierry Langer
Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks. Molecules (Basel, Switzerland) 26 (20) (2021)
Marius Ozenil, Jonas Aronow, Marlon Millard, Thierry Langer, Wolfgang Wadsak, Marcus Hacker, Verena Pichler
Update on PET Tracer Development for Muscarinic Acetylcholine Receptors. Pharmaceuticals (Basel, Switzerland) 14 (6) (2021)
Serena Vittorio, Thomas Seidel, Arthur Garon, Rosaria Gitto, Thierry Langer, Laura De Luca
In Silico Identification of Potential Druggable Binding Sites on CIN85 SH3 Domain. International journal of molecular sciences 22 (2) (2021)
Christian Permann, Thomas Seidel, Thierry Langer
Greedy 3-Point Search (G3PS)-A Novel Algorithm for Pharmacophore Alignment. Molecules (Basel, Switzerland) 26 (23) (2021)
Margherita Miele, Andrea Citarella, Thierry Langer, Ernst Urban, Martin Zehl, Wolfgang Holzer, Laura Ielo, Vittorio Pace
Chemoselective Homologation-Deoxygenation Strategy Enabling the Direct Conversion of Carbonyls into (n+1)-Halomethyl-Alkanes. Organic letters 22 (19) (2020)
Serena Monticelli, Marco Colella, Veronica Pillari, Arianna Tota, Thierry Langer, Wolfgang Holzer, Leonardo Degennaro, Renzo Luisi, Vittorio Pace
Modular and Chemoselective Strategy for the Direct Access to α-Fluoroepoxides and Aziridines via the Addition of Fluoroiodomethyllithium to Carbonyl-Like Compounds. Organic letters 21 (2) (2019)
Predrag Kalaba, Marija Ilić, Nilima Y Aher, Vladimir Dragačević, Marcus Wieder, Martin Zehl, Judith Wackerlig, Stanislav Beyl, Simone B Sartori, Karl Ebner, Alexander Roller, Natalie Lukic, Tetyana V Beryozkina, Eduardo Rene Perez Gonzalez, Philip Neill, Jawad Akbar Khan, Vasiliy A Bakulev, Johann Jakob Leban, Steffen Hering, Christian Pifl, Nicolas Singewald, Jana Lubec, Ernst Urban, Harald H Sitte, Thierry Langer, Gert Lubec
Structure-Activity Relationships of Novel Thiazole-Based Modafinil Analogues Acting at Monoamine Transporters. Journal of medicinal chemistry 63 (1) (2019)
Lisa Bauer, Roberto Manganaro, Birgit Zonsics, Jeroen R P M Strating, Priscila El Kazzi, Moira Lorenzo Lopez, Rachel Ulferts, Clara van Hoey, Maria J Maté, Thierry Langer, Bruno Coutard, Andrea Brancale, Frank J M van Kuppeveld
Fluoxetine Inhibits Enterovirus Replication by Targeting the Viral 2C Protein in a Stereospecific Manner. ACS infectious diseases 5 (9) (2019)
Muchtaridi Muchtaridi, Muhammad Yusuf, Hasna Nur Syahidah, Anas Subarnas, Adel Zamri, Sharon D Bryant, Thierry Langer
Cytotoxicity Of Chalcone Of Eugenia aquea Burm F. Leaves Against T47D Breast Cancer Cell Lines And Its Prediction As An Estrogen Receptor Antagonist Based On Pharmacophore-Molecular Dynamics Simulation. Advances and applications in bioinformatics and chemistry : AABC 12 (2019)
Thomas Kainrad, Sascha Hunold, Thomas Seidel, Thierry Langer
LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources. Journal of chemical information and modeling 59 (1) (2018)
Daniela Schuster, Martina Zederbauer, Thierry Langer, Andreas Kubin, Paul Georg Furtműller
Pharmacophore-based discovery of 2-(phenylamino)aceto-hydrazides as potent eosinophil peroxidase (EPO) inhibitors. Journal of enzyme inhibition and medicinal chemistry 33 (1) (2018)