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1

Dihydrothiazolopyridone Derivatives as a Novel Family of Positive Allosteric Modulators of the Metabotropic Glutamate 5 (mGlu 5 ) Receptor

Bartolomé-Nebreda, José Manuel, Conde-Ceide, Susana, Delgado, Francisca, Iturrino, Laura, Pastor, Joaquín, Pena, Miguel Ángel, Trabanco, Andrés A., Tresadern, Gary, Wassvik, Carola M., Stauffer, Shaun

Journal:

Journal of Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

2

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

Pérez-Benito, Laura, Keränen, Henrik, van Vlijmen, Herman, Tresadern, Gary

Journal:

Scientific Reports

Year:

2018

Language:

english

File:

PDF, 3.11 MB

english, 2018

3

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, José 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, Ma

Journal:

Journal of Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 1.04 MB

english, 2016

4

Extending kinome coverage by analysis of kinase inhibitor broad profiling data

Jacoby, Edgar, Tresadern, Gary, Bembenek, Scott, Wroblowski, Berthold, Buyck, Christophe, Neefs, Jean-Marc, Rassokhin, Dmitrii, Poncelet, Alain, Hunt, Jeremy, van Vlijmen, Herman

Journal:

Drug Discovery Today

Year:

2015

Language:

english

File:

PDF, 1.24 MB

english, 2015

5

A covalent allosteric probe for the metabotropic glutamate receptor 2: Design, synthesis and pharmacological characterization

Doornbos, Maarten L.J., Wang, Xuesong, Vermond, Sophie C., Peeters, Luc, Pérez-Benito, Laura, Trabanco, Andrés A., Lavreysen, Hilde, Cid, José María, Heitman, Laura H., Tresadern, Gary, IJzerman, Adri

Journal:

Journal of Medicinal Chemistry

Year:

2018

Language:

english

File:

PDF, 1.19 MB

english, 2018

6

Constitutive activity of the metabotropic glutamate receptor 2 explored with a whole-cell label-free biosensor

Doornbos, Maarten L.J., Van der Linden, Ilse, Vereyken, Liesbeth, Tresadern, Gary, IJzerman, Adriaan P., Lavreysen, Hilde, Heitman, Laura H.

Journal:

Biochemical Pharmacology

Year:

2018

Language:

english

File:

PDF, 1.52 MB

english, 2018

7

Exploration of the Mechanism of the Activation of ClONO 2 by HCl in Small Water Clusters Using Electronic Structure Methods

McNamara, Jonathan P., Tresadern, Gary, Hillier, Ian H.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 342 KB

english, 2000

8

The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer’s Disease Drug Memantine

Ulens, Chris, Spurny, Radovan, Thompson, Andrew J., Alqazzaz, Mona, Debaveye, Sarah, Han, Lu, Price, Kerry, Villalgordo, Jose M., Tresadern, Gary, Lynch, Joseph W., Lummis, Sarah C.R.

Journal:

Year:

2014

Language:

english

File:

PDF, 2.02 MB

english, 2014

9

Limitations of ligand-only approaches for predicting the reactivity of covalent inhibitors

Voice, Angus, Tresadern, Gary, Van Vlijmen, Herman, Mulholland, Adrian J.

Journal:

Journal of Chemical Information and Modeling

Year:

2019

File:

PDF, 7.88 MB

2019

10

Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations

Tresadern, Gary, Willis, Julie, Hillier, Ian H., Ian F. Watt, C.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 132 KB

english, 2001

11

Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values

TRESADERN, GARY, WANG, HONG, FAULDER, PAUL F., BURTON, NEIL A., HILLIER, IAN H.

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 916 KB

english, 2003

12

Quantum Catalysis in Enzymes: Beyond the Transition State Theory || An Analysis of Reaction Pathways for Proton Tunnelling in Methylamine Dehydrogenase

Sara Nuñez, Gary Tresadern, Ian H. Hillier and Neil A. Burton

Journal:

Philosophical Transactions Biological Sciences

Year:

2006

Language:

english

File:

PDF, 2.93 MB

english, 2006

13

The facile decomposition of chlorine nitrate in small water clusters

Jonathan P McNamara, Gary Tresadern, Ian H Hillier

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 209 KB

english, 1999

14

QM/MM Studies Show Substantial Tunneling for the Hydrogen-Transfer Reaction in Methylamine Dehydrogenase

Faulder, Paul F., Tresadern, Gary, Chohan, Kamaldeep K., Scrutton, Nigel S., Sutcliffe, Michael J., Hillier, Ian H., Burton, Neil A.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 44 KB

english, 2001

15

Monte Carlo simulations using PELE to identify a proteinâprotein inhibitor binding site and pose

DÃaz, LucÃa, Soler, Daniel, Tresadern, Gary, Buyck, Christophe, Perez-Benito, Laura, Saen-Oon, Suwipa, Guallar, Victor, Soliva, Robert

Journal:

Year:

2020

Language:

english

File:

PDF, 1.02 MB

english, 2020

16

QSAR design of triazolopyridine mGlu2 receptor positive allosteric modulators

Tresadern, Gary, Cid, José-Maria, Trabanco, Andrés A.

Journal:

Journal of Molecular Graphics and Modelling

Year:

2014

Language:

english

File:

PDF, 2.01 MB

english, 2014

17

Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

Tresadern, Gary, Trabanco, Andrés A., Pérez-Benito, Laura, Overington, John P., Van Vlijmen, Herman W. T., van Westen, Gerard J.P.

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 1.88 MB

english, 2017

18

Spiro-oxindole piperidines and 3-(azetidin-3-yl)-1H-benzimidazol-2-ones as mGlu2 receptor PAMs

de Lucas, Ana Isabel, Vega, Juan Antonio, Matesanz, Encarnación, Linares, María Lourdes, García Molina, Aránzazu, Tresadern, Gary, Lavreysen, Hilde, Trabanco, Andrés A., Cid, José María

Journal:

ACS Medicinal Chemistry Letters

Year:

2019

Language:

english

File:

PDF, 317 KB

english, 2019

19

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

Journal:

Proceedings of the National Academy of Sciences

Year:

2015

Language:

english

File:

PDF, 2.85 MB

english, 2015

20

[1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration

Tresadern, Gary, Velter, Ingrid, Trabanco, AndrÃ©s A., Van den Keybus, Frans, Macdonald, Gregor J., Somers, Marijke V. F., Vanhoof, Greet, Leonard, Philip M., Lamers, Marieke B. A. C., Van Roosbroeck,

Journal:

Journal of Medicinal Chemistry

Year:

2020

File:

PDF, 3.15 MB

2020

21

Benzazaborinines as Novel Bioisosteric Replacements of Naphthalene: Propranolol as an Example

Rombouts, Frederik J. R., Tovar, Fulgencio, Austin, Nigel, Tresadern, Gary, Trabanco, Andrés A.

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

22

Calculations of hydrogen tunnelling and enzyme catalysis: a comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase

Gary Tresadern, Jonathan P McNamara, Matthias Mohr, Hong Wang, Neil A Burton, Ian H Hillier

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 200 KB

english, 2002

23

Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles

Gary Tresadern, Paul F. Faulder, M. Paul Gleeson, Zubeir Tai, Grant MacKenzie, Neil A. Burton, Ian H. Hillier

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2003

Language:

english

File:

PDF, 596 KB

english, 2003

24

A Versatile Approach to CF 3 -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

Journal:

Chemistry - A European Journal

Year:

2015

Language:

english

File:

PDF, 1.16 MB

english, 2015

25

Structure-Based Design of a Potent, Selective, and Brain Penetrating PDE2 Inhibitor with Demonstrated Target Engagement

Buijnsters, Peter, De Angelis, Meri, Langlois, Xavier, Rombouts, Frederik J. R., Sanderson, Wendy, Tresadern, Gary, Ritchie, Alison, Trabanco, Andrés A., VanHoof, Greet, Roosbroeck, Yves Van, Andrés,

Journal:

ACS Medicinal Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 372 KB

english, 2014

26

ChemInform Abstract: A Versatile Approach to CF 3 -Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors.

Mateu, Natalia, Ciordia, Myriam, Delgado, Oscar, Sanchez-Rosello, Maria, Trabanco, Andres A., Van Gool, Michiel, Tresadern, Gary, Perez-Benito, Laura, Fustero, Santos

Journal:

Year:

2015

File:

PDF, 27 KB

2015

27

Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

Tresadern, Gary, Nunez, Sara, Faulder, Paul F., Wang, Hong, Hillier, Ian H., Burton, Neil A.

Journal:

Faraday Discussions

Year:

2003

Language:

english

File:

PDF, 520 KB

english, 2003

28

Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study

Keränen, Henrik, Pérez-Benito, Laura, Ciordia, Myriam, Delgado, Francisca, Steinbrecher, Thomas B., Oehlrich, Daniel, van Vlijmen, Herman W. T., Trabanco, Andrés A., Tresadern, Gary

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 5.42 MB

english, 2017

29

Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor

Pérez-Benito, Laura, Doornbos, Maarten L.J., Cordomí, Arnau, Peeters, Luc, Lavreysen, Hilde, Pardo, Leonardo, Tresadern, Gary

Journal:

Year:

2017

Language:

english

File:

PDF, 2.87 MB

english, 2017

30

Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange

Wan, Shunzhou, Tresadern, Gary, Pérez‐Benito, Laura, Vlijmen, Herman, Coveney, Peter V.

Journal:

Advanced Theory and Simulations

Year:

2020

Language:

english

File:

PDF, 871 KB

english, 2020

31

Scaffold hopping from pyridones to imidazo[1,2-a]pyridines. New positive allosteric modulators of metabotropic glutamate 2 receptor

Gary Tresadern, Jose María Cid, Gregor J. Macdonald, Juan Antonio Vega, Ana Isabel de Lucas, Aránzazu García, Encarnación Matesanz, María Lourdes Linares, Daniel Oehlrich, Hilde Lavreysen, Ilse Biesma

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.57 MB

english, 2010

32

Conformational Sampling with Stochastic Proximity Embedding and Self-Organizing Superimposition: Establishing Reasonable Parameters for Their Practical Use

Tresadern, Gary, Agrafiotis, Dimitris K.

Journal:

Journal of Chemical Information and Modeling

Year:

2009

Language:

english

File:

PDF, 2.75 MB

english, 2009

33

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.

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 634 KB

english, 2012

34

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

Llinas del Torrent, Claudia, Pérez-Benito, Laura, Tresadern, Gary

Journal:

Year:

2019

Language:

english

File:

PDF, 4.63 MB

english, 2019

35

1,4-Oxazine β-secretase (BACE1) inhibitors: from hit generation to orally bioavailable brain penetrant leads.

Rombouts, Frederik J.R., Tresadern, Gary, Delgado, Óscar, Martinez Lamenca, Carolina, Van Gool, Michiel, García-Molina, Aránzazu, Alonso De Diego, Sergio A., Oehlrich, Daniel, Prokopcova, Hana, Alonso

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 4.42 MB

english, 2015

36

Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ-46281222

Doornbos, Maarten L J, Pérez-Benito, Laura, Tresadern, Gary, Mulder-Krieger, Thea, Biesmans, Ilse, Trabanco, Andrés A, Cid, Jose María, Lavreysen, Hilde, IJzerman, Adriaan P, Heitman, Laura H

Journal:

British Journal of Pharmacology

Year:

2016

Language:

english

File:

PDF, 1.52 MB

english, 2016

37

Application of Free Energy Perturbation for the Design of BACE1 Inhibitors

Ciordia, Myriam, Pérez-Benito, Laura, Delgado, Francisca, Trabanco, Andrés A., Tresadern, Gary

Journal:

Journal of Chemical Information and Modeling

Year:

2016

Language:

english

File:

PDF, 1.87 MB

english, 2016

38

Rational design and synthesis of aminopiperazinones as β-secretase (BACE) inhibitors

Gary Tresadern, Francisca Delgado, Oscar Delgado, Harrie Gijsen, Gregor J. Macdonald, Dieder Moechars, Frederik Rombouts, Richard Alexander, John Spurlino, Michiel Van Gool, Juan Antonio Vega, Andrés

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 716 KB

english, 2011

39

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.

Journal:

Journal of Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 2.20 MB

english, 2012

40

Cover Picture: A Versatile Approach to CF 3 -Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors (Chem. Eur. J. 33/2015)

Mateu, Natalia, Ciordia, Myriam, Delgado, Oscar, Sánchez-Roselló, María, Trabanco, Andrés A., Van Gool, Michiel, Tresadern, Gary, Pérez-Benito, Laura, Fustero, Santos

Journal:

Chemistry - A European Journal

Year:

2015

File:

PDF, 439 KB

2015

41

Molecular properties affecting fast dissociation from the D2 receptor

Gary Tresadern, Jose Manuel Bartolome, Gregor J. Macdonald, Xavier Langlois

Journal:

Bioorganic & Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 1.62 MB

english, 2011

42

Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders

MartÃnez-Viturro, Carlos M., Trabanco, AndrÃ©s A., Royes, Jordi, FernÃ¡ndez, Elena, Tresadern, Gary, Vega, Juan A., del Cerro, Alcira, Delgado, Francisca, GarcÃa Molina, ArÃ¡nzazu, Tovar, Fulgencio,

Journal:

Journal of Medicinal Chemistry

Year:

2020

File:

PDF, 4.71 MB

2020

43

Product ion mobility as a promising tool for assignment of positional isomers of drug metabolites

Filip Cuyckens, Carola Wassvik, Russell J. Mortishire-Smith, Gary Tresadern, Iain Campuzano, Jan Claereboudt

Journal:

Rapid Communications in Mass Spectrometry

Year:

2011

Language:

english

File:

PDF, 934 KB

english, 2011

44

The Prokaryote Ligand-Gated Ion Channel Elic Captured in a Pore Blocker-Bound Conformation by the Alzheimer's Disease Drug Memantine

Ulens, Chris, Spurny, Radovan, Thompson, Andrew J., Alqazzaz, Mona, Debaveye, Sarah, Lu, Han, Price, Kerry, Villalgordo, Jose M., Tresadern, Gary, Tresadern, Gary, Lynch, Joseph W., Lynch, Joseph W.,

Journal:

Biophysical Journal

Year:

2014

Language:

english

File:

PDF, 45 KB

english, 2014

45

Discovery of 1-Butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-(1 H )-pyridone (JNJ-40411813): A Novel Positive Allosteric Modulator of the Metabotropic Glutamate 2 Receptor

Cid, José María, Tresadern, Gary, Duvey, Guillaume, Lütjens, Robert, Finn, Terry, Rocher, Jean-Philippe, Poli, Sonia, Vega, Juan Antonio, de Lucas, Ana Isabel, Matesanz, Encarnación, Linares, María Lo

Journal:

Journal of Medicinal Chemistry

Year:

2014

Language:

english

File:

PDF, 1.35 MB

english, 2014

46

Evaluation of a series of BACE 1 inhibitors containing novel het-eroaryl-fused-piperazine amidine warheads

Oehlrich, Daniel, Peschiulli, Aldo, Tresadern, Gary, Van Gool, Michiel, Vega, Juan Antonio, de Lucas, Ana Isabel, Alonso de Diego, Sergio A., Propkopcova, Hana, Austin, Nigel, Van Brandt, Sven, Surkyn

Journal:

ACS Medicinal Chemistry Letters

Year:

2019

Language:

english

File:

PDF, 336 KB

english, 2019

47

Evaluation of a series of BACE 1 inhibitors containing novel het-eroaryl-fused-piperazine amidine warheads

Oehlrich, Daniel, Peschiulli, Aldo, Tresadern, Gary, Van Gool, Michiel, Vega, Juan Antonio, de Lucas, Ana Isabel, Alonso de Diego, Sergio A., Propkopcova, Hana, Austin, Nigel, Van Brandt, Sven, Surkyn

Journal:

ACS Medicinal Chemistry Letters

Year:

2019

File:

PDF, 336 KB

2019

48

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Gapsys, Vytautas, Pérez-Benito, Laura, Aldeghi, Matteo, Seeliger, Daniel, van Vlijmen, Herman, Tresadern, Gary, de Groot, Bert L.

Journal:

Chemical Science

Year:

2020

File:

PDF, 1.38 MB

2020

49

DeltaDelta neural networks for lead optimization of small molecule potency

Jiménez-Luna, José, Pérez-Benito, Laura, Martínez-Rosell, Gerard, Sciabola, Simone, Torella, Rubben, Tresadern, Gary, De Fabritiis, Gianni

Journal:

Chemical Science

Year:

2019

File:

PDF, 911 KB

2019

50

Selective inhibition of intestinal guanosine 3’,5’-cyclic monophosphate signaling by small-molecule protein kinase inhibitors

Bijvelds, Marcel J.C., Tresadern, Gary, Hellemans, Ann, Smans, Karine, Nieuwenhuijze, Natascha D.A., Meijsen, Kelly F., Bongartz, Jean-Pierre, Ver Donck, Luc, de Jonge, Hugo R., Schuurkes, Jan A.J., D

Journal:

Journal of Biological Chemistry

Year:

2018

Language:

english

File:

PDF, 601 KB

english, 2018

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