List of works - Gary Tresadern

1,4-Oxazine β-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads

scientific article

A Versatile Approach to CF3 -Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors.

scientific article published on 3 July 2015

A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor

scientific article published on 23 January 2009

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

scientific article published on 19 January 2017

An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase

scientific article

Anilinotriazoles as potent gamma secretase modulators

scientific article published on 18 October 2014

Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

scientific article published on 12 April 2019

Application of Free Energy Perturbation for the Design of BACE1 Inhibitors

scientific article published on 8 August 2016

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

scientific article published on 13 November 2015

Best Practices for Alchemical Free Energy Calculations [Article v1.0]

scientific article published in 2020

Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

scientific article published in 2022

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

scientific article published on 20 March 2019

Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor

scientific article published on 25 September 2018

Conformational sampling with stochastic proximity embedding and self-organizing superimposition: establishing reasonable parameters for their practical use.

scientific article published in December 2009

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

scientific article published on 29 March 2018

Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization.

scientific article published in March 2018

DeltaDelta neural networks for lead optimization of small molecule potency

scientific article published on 16 October 2019

Design and synthesis of a novel series of bicyclic heterocycles as potent γ-secretase modulators.

scientific article

Design and synthesis of bicyclic heterocycles as potent γ-secretase modulators

scientific article published on 11 July 2013

Design, synthesis, and biological evaluation of novel fluorinated ethanolamines.

scientific article

Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field

scientific article published on 22 September 2021

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

scientific article published on 16 November 2020

Dihydrothiazolopyridone derivatives as a novel family of positive allosteric modulators of the metabotropic glutamate 5 (mGlu5) receptor

scientific article published on 04 September 2013

Discovery and Kinetic Profiling of 7-Aryl-1,2,4-triazolo[4,3-a]pyridines: Positive Allosteric Modulators of the Metabotropic Glutamate Receptor 2.

scientific article published on 13 July 2017

Discovery of 1,4-disubstituted 3-cyano-2-pyridones: a new class of positive allosteric modulators of the metabotropic glutamate 2 receptor

scientific article published on 24 February 2012

Discovery of 1,5-disubstituted pyridones: a new class of positive allosteric modulators of the metabotropic glutamate 2 receptor

scientific article published on 23 August 2010

Discovery of 1-butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-(1H)-pyridone (JNJ-40411813): a novel positive allosteric modulator of the metabotropic glutamate 2 receptor

scientific 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.

scientific 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).

scientific article

Evaluation of a Series of β-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads

scientific article published on 02 July 2019

Fragment Binding to β-Secretase 1 without Catalytic Aspartate Interactions Identified via Orthogonal Screening Approaches

scientific article published on 24 February 2017

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

scientific article published on 26 November 2017

Imidazo[1,2-a]pyridines: orally active positive allosteric modulators of the metabotropic glutamate 2 receptor

scientific article

Impact of allosteric modulation: Exploring the binding kinetics of glutamate and other orthosteric ligands of the metabotropic glutamate receptor 2

scientific article published on 17 July 2018

Industrial medicinal chemistry insights: neuroscience hit generation at Janssen.

scientific article published on 29 June 2017

Inhibition of the Alanine-Serine-Cysteine-1 Transporter by BMS-466442

scientific article published on 14 March 2019

Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors

scientific article published on 24 September 2019

Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5

scientific article published on 12 March 2019

Modeling approaches for ligand-based 3D similarity.

scientific article published on October 2010

Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor

scientific article

Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor.

scientific article published on 27 April 2015

Molecular determinants of positive allosteric modulation of the human metabotropic glutamate receptor 2.

scientific article published on 27 February 2015

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

scientific article published on 21 November 2015

Molecular properties affecting fast dissociation from the D2 receptor

scientific article published on 26 February 2011

Multibody cofactor and substrate molecular recognition in the myo-inositol monophosphatase enzyme

scientific article published on 21 July 2016

Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software

scientific article published on 24 November 2020

Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design

scientific article published in 2022

Predicting Activity Cliffs with Free-Energy Perturbation

scientific article published on 01 March 2019

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

scientific article published on 20 March 2018

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

scientific article published on 4 November 2011

Progress in the developement of positive allosteric modulators of the metabotropic glutamate receptor 2.

scientific article published on January 2011

Pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines as Selective, Brain Penetrant Phosphodiesterase 2 (PDE2) Inhibitors

scientific article published on 15 January 2015

QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase

scientific article published on 01 September 2001

QSAR design of triazolopyridine mGlu2 receptor positive allosteric modulators.

scientific article

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

scientific article published on October 20, 2011

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

scientific article

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

scientific article published on 13 April 2018

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

scientific article published on 22 July 2014

The prokaryote ligand-gated ion channel ELIC captured in a pore blocker-bound conformation by the Alzheimer's disease drug memantine

scientific article

The size matters? A computational tool to design bivalent ligands

scientific article published on 01 November 2018

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

scientific article published on 26 October 2020

mGlu2 Receptor Agonism, but Not Positive Allosteric Modulation, Elicits Rapid Tolerance towards Their Primary Efficacy on Sleep Measures in Rats

scientific article

List of works by Gary Tresadern

1,4-Oxazine β-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads

A Versatile Approach to CF3 -Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors.

A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor

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

An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase

Anilinotriazoles as potent gamma secretase modulators

Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

Application of Free Energy Perturbation for the Design of BACE1 Inhibitors

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

Best Practices for Alchemical Free Energy Calculations [Article v1.0]

Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor

Conformational sampling with stochastic proximity embedding and self-organizing superimposition: establishing reasonable parameters for their practical use.

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

Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization.

DeltaDelta neural networks for lead optimization of small molecule potency

Design and synthesis of a novel series of bicyclic heterocycles as potent γ-secretase modulators.

Design and synthesis of bicyclic heterocycles as potent γ-secretase modulators

Design, synthesis, and biological evaluation of novel fluorinated ethanolamines.

Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field

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

Dihydrothiazolopyridone derivatives as a novel family of positive allosteric modulators of the metabotropic glutamate 5 (mGlu5) receptor

Discovery and Kinetic Profiling of 7-Aryl-1,2,4-triazolo[4,3-a]pyridines: Positive Allosteric Modulators of the Metabotropic Glutamate Receptor 2.

Discovery of 1,4-disubstituted 3-cyano-2-pyridones: a new class of positive allosteric modulators of the metabotropic glutamate 2 receptor

Discovery of 1,5-disubstituted pyridones: a new class of positive allosteric modulators of the metabotropic glutamate 2 receptor

Discovery of 1-butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-(1H)-pyridone (JNJ-40411813): a novel positive allosteric modulator of the metabotropic glutamate 2 receptor

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.

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).

Evaluation of a Series of β-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads

Fragment Binding to β-Secretase 1 without Catalytic Aspartate Interactions Identified via Orthogonal Screening Approaches

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

Imidazo[1,2-a]pyridines: orally active positive allosteric modulators of the metabotropic glutamate 2 receptor

Impact of allosteric modulation: Exploring the binding kinetics of glutamate and other orthosteric ligands of the metabotropic glutamate receptor 2

Industrial medicinal chemistry insights: neuroscience hit generation at Janssen.

Inhibition of the Alanine-Serine-Cysteine-1 Transporter by BMS-466442

Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors

Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5

Modeling approaches for ligand-based 3D similarity.

Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor

Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor.

Molecular determinants of positive allosteric modulation of the human metabotropic glutamate receptor 2.

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

Molecular properties affecting fast dissociation from the D2 receptor

Multibody cofactor and substrate molecular recognition in the myo-inositol monophosphatase enzyme

Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software

Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design

Predicting Activity Cliffs with Free-Energy Perturbation

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

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

Progress in the developement of positive allosteric modulators of the metabotropic glutamate receptor 2.

Pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines as Selective, Brain Penetrant Phosphodiesterase 2 (PDE2) Inhibitors

QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase

QSAR design of triazolopyridine mGlu2 receptor positive allosteric modulators.

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

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

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

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

The prokaryote ligand-gated ion channel ELIC captured in a pore blocker-bound conformation by the Alzheimer's disease drug memantine

The size matters? A computational tool to design bivalent ligands

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

mGlu2 Receptor Agonism, but Not Positive Allosteric Modulation, Elicits Rapid Tolerance towards Their Primary Efficacy on Sleep Measures in Rats