Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation
Pérez-Benito, Laura, Keränen, Henrik, van Vlijmen, Herman, Tresadern, Gary
Published in Scientific reports (20.03.2018)
Published in Scientific reports (20.03.2018)
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Journal Article
Recognizing Pitfalls in Virtual Screening: A Critical Review
Scior, Thomas, Bender, Andreas, Tresadern, Gary, Medina-Franco, José L, Martínez-Mayorga, Karina, Langer, Thierry, Cuanalo-Contreras, Karina, Agrafiotis, Dimitris K
Published in Journal of chemical information and modeling (23.04.2012)
Published in Journal of chemical information and modeling (23.04.2012)
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Journal Article
A phenotypic high-content, high-throughput screen identifies inhibitors of NLRP3 inflammasome activation
Nizami, Sohaib, Millar, Val, Arunasalam, Kanisa, Zarganes-Tzitzikas, Tryfon, Brough, David, Tresadern, Gary, Brennan, Paul E, Davis, John B, Ebner, Daniel, Di Daniel, Elena
Published in Scientific reports (28.07.2021)
Published in Scientific reports (28.07.2021)
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Journal Article
PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models
Thomas, Morgan, Ahmad, Mazen, Tresadern, Gary, de Fabritiis, Gianni
Published in Journal of cheminformatics (04.07.2024)
Published in Journal of cheminformatics (04.07.2024)
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Journal Article
Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor
Spurny, Radovan, Debaveye, Sarah, Farinha, Ana, Veys, Ken, Vos, Ann M., Gossas, Thomas, Atack, John, Bertrand, Sonia, Bertrand, Daniel, Danielson, U. Helena, Tresadern, Gary, Ulens, Chris
Published in Proceedings of the National Academy of Sciences - PNAS (12.05.2015)
Published in Proceedings of the National Academy of Sciences - PNAS (12.05.2015)
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Journal Article
Author Correction: A phenotypic high-content, high-throughput screen identifies inhibitors of NLRP3 inflammasome activation
Nizami, Sohaib, Millar, Val, Arunasalam, Kanisa, Zarganes-Tzitzikas, Tryfon, Brough, David, Tresadern, Gary, Brennan, Paul E., Davis, John B., Ebner, Daniel, Di Daniel, Elena
Published in Scientific reports (11.10.2021)
Published in Scientific reports (11.10.2021)
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Journal Article
Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors
Llinas Del Torrent, Claudia, Pérez-Benito, Laura, Tresadern, Gary
Published in Molecules (Basel, Switzerland) (20.03.2019)
Published in Molecules (Basel, Switzerland) (20.03.2019)
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Journal Article
The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase
Wan, Shunzhou, Bhati, Agastya P, Wright, David W, Wade, Alexander D, Tresadern, Gary, van Vlijmen, Herman, Coveney, Peter V
Published in Scientific reports (21.06.2022)
Published in Scientific reports (21.06.2022)
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Journal Article
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
Medrano Sandonas, Leonardo, Van Rompaey, Dries, Fallani, Alessio, Hilfiker, Mathias, Hahn, David, Perez-Benito, Laura, Verhoeven, Jonas, Tresadern, Gary, Kurt Wegner, Joerg, Ceulemans, Hugo, Tkatchenko, Alexandre
Published in Scientific data (07.07.2024)
Published in Scientific data (07.07.2024)
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Journal Article
mGlu2 Receptor Agonism, but Not Positive Allosteric Modulation, Elicits Rapid Tolerance towards Their Primary Efficacy on Sleep Measures in Rats
Ahnaou, Abdallah, Lavreysen, Hilde, Tresadern, Gary, Cid, Jose M, Drinkenburg, Wilhelmus H
Published in PloS one (11.12.2015)
Published in PloS one (11.12.2015)
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Journal Article
Discovery of 3‑Cyclopropylmethyl-7-(4-phenylpiperidin-1-yl)-8-trifluoromethyl[1,2,4]triazolo[4,3‑a]pyridine (JNJ-42153605): A Positive Allosteric Modulator of the Metabotropic Glutamate 2 Receptor
Cid, Jose María, Tresadern, Gary, Vega, Juan Antonio, de Lucas, Ana Isabel, Matesanz, Encarnación, Iturrino, Laura, Linares, María Lourdes, Garcia, Aránzazu, Andrés, José Ignacio, Macdonald, Gregor J, Oehlrich, Daniel, Lavreysen, Hilde, Megens, Anton, Ahnaou, Abdellah, Drinkenburg, Wilhelmus, Mackie, Claire, Pype, Stefan, Gallacher, David, Trabanco, Andrés A
Published in Journal of medicinal chemistry (25.10.2012)
Published in Journal of medicinal chemistry (25.10.2012)
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Journal Article
Discovery of 8‑Trifluoromethyl-3-cyclopropylmethyl-7-[(4-(2,4-difluorophenyl)-1-piperazinyl)methyl]-1,2,4-triazolo[4,3‑a]pyridine (JNJ-46356479), a Selective and Orally Bioavailable mGlu2 Receptor Positive Allosteric Modulator (PAM)
Cid, Jose María, Tresadern, Gary, Vega, Juan Antonio, de Lucas, Ana Isabel, del Cerro, Alcira, Matesanz, Encarnación, Linares, María Lourdes, García, Aránzazu, Iturrino, Laura, Pérez-Benito, Laura, Macdonald, Gregor J, Oehlrich, Daniel, Lavreysen, Hilde, Peeters, Luc, Ceusters, Marc, Ahnaou, Abdellah, Drinkenburg, Wilhelmus, Mackie, Claire, Somers, Marijke, Trabanco, Andrés A
Published in Journal of medicinal chemistry (22.09.2016)
Published in Journal of medicinal chemistry (22.09.2016)
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Journal Article
A Versatile Approach to CF3-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors
Mateu, Natalia, Ciordia, Myriam, Delgado, Oscar, Sánchez-Roselló, María, Trabanco, Andrés A., Van Gool, Michiel, Tresadern, Gary, Pérez-Benito, Laura, Fustero, Santos
Published in Chemistry : a European journal (10.08.2015)
Published in Chemistry : a European journal (10.08.2015)
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Journal Article