Gary John Tresadern (Gary Tresadern, G Tresadern)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 54

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

Chemical science

Journal of medicinal chemistry

Janssen Pharmaceutical R&D

University of Manchester (PHD)

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

Affiliation History

Janssen Pharmaceutical R&D

Belgium

Snr Principal Scientist :: Computational Chemistry

Tripos

United Kingdom

Scientist :: Computational Chemistry

Education History

University of Manchester Sep 01 1999 - Sep 01 2002

United Kingdom

PHD :: Chemistry

Publications

Albert Bou, Morgan Thomas, Sebastian Dittert, Carles Navarro, Maciej Majewski, Ye Wang, Shivam Patel, Gary John Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery. Journal of chemical information and modeling (2024)
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary John Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules. Scientific data 11 (1) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling 64 (13) (2024)
Xiaodi Yu, Rosalie E Matico, Robyn Miller, Dhruv Chauhan, Bertrand Van Schoubroeck, Karolien Grauwen, Javier Suarez, Beth Pietrak, Nandan Haloi, Yanting Yin, Gary John Tresadern, Laura Perez-Benito, Erik Lindahl, Astrid Bottelbergs, Daniel Oehlrich, Nina Van Opdenbosch, Sujata Sharma
Structural basis for the oligomerization-facilitated NLRP3 activation. Nature communications 15 (1) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling 64 (13) (2024)
Albert Bou, Morgan Thomas, Sebastian Dittert, Carles Navarro, Maciej Majewski, Ye Wang, Shivam Patel, Gary John Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery. Journal of chemical information and modeling 64 (15) (2024)
Xiaodi Yu, Rosalie E Matico, Robyn Miller, Dhruv Chauhan, Bertrand Van Schoubroeck, Karolien Grauwen, Javier Suarez, Beth Pietrak, Nandan Haloi, Yanting Yin, Gary John Tresadern, Laura Perez-Benito, Erik Lindahl, Astrid Bottelbergs, Daniel Oehlrich, Nina Van Opdenbosch, Sujata Sharma
Structural basis for the oligomerization-facilitated NLRP3 activation. Nature communications 15 (1) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling 64 (13) (2024)
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary John Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules. Scientific data 11 (1) (2024)
Xiaodi Yu, Rosalie E Matico, Robyn Miller, Dhruv Chauhan, Bertrand Van Schoubroeck, Karolien Grauwen, Javier Suarez, Beth Pietrak, Nandan Haloi, Yanting Yin, Gary John Tresadern, Laura Perez-Benito, Erik Lindahl, Astrid Bottelbergs, Daniel Oehlrich, Nina Van Opdenbosch, Sujata Sharma
Structural basis for the oligomerization-facilitated NLRP3 activation. Nature communications 15 (1) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling (2024)
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary John Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules. Scientific data 11 (1) (2024)
Sridip Parui, James C Robertson, Sandeep Somani, Gary John Tresadern, Cong Liu, Ken A Dill
MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands. Journal of chemical information and modeling 63 (9) (2023)
Mary Pitman, David F Hahn, Gary John Tresadern, David L Mobley
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough. Journal of chemical information and modeling (2023)
Hannah M Baumann, Eric C Dybeck, Christopher L McClendon, Frank C Pickard, Vytautas Gapsys, Laura Pérez-Benito, David F Hahn, Gary John Tresadern, Alan M Mathiowetz, David L Mobley
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach. Journal of chemical theory and computation (2023)
Michail Papadourakis, Gregory D Sinenko, Pierre Matricon, Jérôme Hénin, Grace Brannigan, Laura Pérez-Benito, Vineet Pande, Herman W T van Vlijmen, Chris de Graaf, Francesca Deflorian, Gary John Tresadern, Marco Cecchini, Zoe Cournia
Alchemical Free Energy Calculations on Membrane-Associated Proteins. Journal of chemical theory and computation (2023)
Sridip Parui, James C Robertson, Sandeep Somani, Gary John Tresadern, Cong Liu, Ken A Dill
MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands. Journal of chemical information and modeling (2023)
Sridip Parui, James C Robertson, Sandeep Somani, Gary John Tresadern, Cong Liu, Ken A Dill
MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands. Journal of chemical information and modeling (2023)
Pierre-Yves Libouban, Samia Aci-Sèche, Jose Carlos Gómez-Tamayo, Gary John Tresadern, Pascal Bonnet
The Impact of Data on Structure-Based Binding Affinity Predictions Using Deep Neural Networks. International journal of molecular sciences 24 (22) (2023)
Sridip Parui, James C Robertson, Sandeep Somani, Gary John Tresadern, Cong Liu, Ken A Dill
MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands. Journal of chemical information and modeling 63 (9) (2023)
Sridip Parui, James C Robertson, Sandeep Somani, Gary John Tresadern, Cong Liu, Ken A Dill
MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands. Journal of chemical information and modeling (2023)
Francesc Sabanés Zariquiey, Edgar Jacoby, Ann Vos, Herman W T van Vlijmen, Gary John Tresadern, Jeremy N Harvey
Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery. Journal of chemical information and modeling 62 (3) (2022)
Yuriy Khalak, Gary John Tresadern, David F Hahn, Bert L de Groot, Vytautas Gapsys
Chemical Space Exploration with Active Learning and Alchemical Free Energies. Journal of chemical theory and computation 18 (10) (2022)
Vytautas Gapsys, David F Hahn, Gary John Tresadern, David L Mobley, Markus Rampp, Bert L de Groot
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design. Journal of chemical information and modeling 62 (5) (2022)
Gary John Tresadern, Kanaka Tatikola, Javier Cabrera, Lingle Wang, Robert Abel, Herman W T van Vlijmen, Helena Geys
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. Journal of chemical information and modeling 62 (3) (2022)
David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, John D Chodera, Antonia S J S Mey, David L Mobley, Laura Perez Benito, Christina E M Schindler, Gary John Tresadern, Gregory L Warren
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1]. Living journal of computational molecular science 4 (1) (2022)
Lorenzo D'Amore, David F Hahn, David L Dotson, Joshua T Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David L Mobley, Arjun Narayanan, Christina E M Schindler, William C Swope, Pieter J In 't Veld, Jeffrey Wagner, Bai Xue, Gary John Tresadern
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field. Journal of chemical information and modeling (2022)
Y Khalak, Gary John Tresadern, Matteo Aldeghi, H M Baumann, D L Mobley, Bert L de Groot, Vytautas Gapsys
Alchemical absolute protein-ligand binding free energies for drug design. Chemical science 12 (41) (2021)
Ana I de Lucas, Juan A Vega, Aránzazu García Molina, María Lourdes Linares, Gary John Tresadern, Hilde Lavreysen, Daniel Oehlrich, Andres A Trabanco, Jose María Cid
Scaffold Hopping to Imidazo[1,2-a]pyrazin-8-one Positive Allosteric Modulators of Metabotropic Glutamate 2 Receptor. ACS omega 6 (35) (2021)
Angus T Voice, Gary John Tresadern, Rebecca M Twidale, Herman van Vlijmen, Adrian J Mulholland
Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations. Chemical science 12 (15) (2021)
Yudong Qiu, Daniel G A Smith, Simon Boothroyd, Hyesu Jang, David F Hahn, Jeffrey Wagner, Caitlin C Bannan, Trevor Gokey, Victoria T Lim, Chaya D Stern, Andrea Rizzi, Bryon Tjanaka, Gary John Tresadern, Xavier Lucas, Michael R Shirts, Michael K Gilson, John D Chodera, Christopher I Bayly, David L Mobley, Lee-Ping Wang
Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field. Journal of chemical theory and computation 17 (10) (2021)
Aldo Peschiulli, Daniel Oehlrich, Michiel Van Gool, Nigel Austin, Sven Van Brandt, Michel Surkyn, Michel De Cleyn, Ann Vos, Gary John Tresadern, Frederik J R Rombouts, Gregor J Macdonald, Diederik Moechars, Andres A Trabanco, Harrie J M Gijsen
A Brain-Penetrant and Bioavailable Pyrazolopiperazine BACE1 Inhibitor Elicits Sustained Reduction of Amyloid β In Vivo. ACS medicinal chemistry letters 13 (1) (2021)
Lucía Díaz, Daniel Soler, Gary John Tresadern, Christophe Buyck, Laura Perez Benito, Suwipa Saen-Oon, Victor Guallar, Robert Soliva
Monte Carlo simulations using PELE to identify a protein-protein inhibitor binding site and pose. RSC advances 10 (12) (2020)
Gary John Tresadern, Ingrid Velter, Andres A Trabanco, Frans Van den Keybus, Gregor J Macdonald, Marijke V F Somers, Greet Vanhoof, Philip M Leonard, Marieke B A C Lamers, Yves E M Van Roosbroeck, Peter J J A Buijnsters
[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration. Journal of medicinal chemistry 63 (21) (2020)
Carlos M Martínez-Viturro, Andres A Trabanco, Jordi Royes, Elena Fernández, Gary John Tresadern, Juan A Vega, Alcira Del Cerro, Francisca Delgado, Aránzazu García Molina, Fulgencio Tovar, Paul Shaffer, Andreas Ebneth, Alexis Bretteville, Liesbeth Mertens, Marijke Somers, Jose M Alonso, José M Bartolomé-Nebreda
Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders. Journal of medicinal chemistry 63 (22) (2020)
Victoria T Lim, David F Hahn, Gary John Tresadern, Christopher I Bayly, David L Mobley
Benchmark assessment of molecular geometries and energies from small molecule force fields. F1000Research 9 (2020)
Yuriy Khalak, Gary John Tresadern, Bert L de Groot, Vytautas Gapsys
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software. Journal of computer-aided molecular design 35 (1) (2020)
Francesca Deflorian, Laura Perez Benito, Eelke B Lenselink, Miles Congreve, Herman W T van Vlijmen, Jonathan S Mason, Chris de Graaf, Gary John Tresadern
Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation. Journal of chemical information and modeling 60 (11) (2020)
David W Wright, Fouad S Husseini, Shunzhou Wan, Christophe Meyer, Herman W T van Vlijmen, Gary John Tresadern, Peter V Coveney
Application of the ESMACS Binding Free Energy Protocol to a Multi-Binding Site Lactate Dehydogenase A Ligand Dataset. Advanced theory and simulations 3 (1) (2019)
Vytautas Gapsys, Laura Perez Benito, Matteo Aldeghi, Daniel Seeliger, Herman W T van Vlijmen, Gary John Tresadern, Bert L de Groot
Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical science 11 (4) (2019)
Claudia Llinas Del Torrent, Nil Casajuana-Martin, Leonardo Pardo, Gary John Tresadern, Laura Perez Benito
Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5. Journal of chemical information and modeling 59 (5) (2019)
Angus Voice, Gary John Tresadern, Herman W T van Vlijmen, Adrian J Mulholland
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors. Journal of chemical information and modeling 59 (10) (2019)
Shunzhou Wan, Gary John Tresadern, Laura Perez Benito, Herman W T van Vlijmen, Peter V Coveney
Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica-Exchange. Advanced theory and simulations 3 (1) (2019)
Laura Perez Benito, Nil Casajuana-Martin, Mireia Jiménez-Rosés, Herman W T van Vlijmen, Gary John Tresadern
Predicting Activity Cliffs with Free-Energy Perturbation. Journal of chemical theory and computation 15 (3) (2019)
José Jiménez-Luna, Laura Perez Benito, Gerard Martínez-Rosell, Simone Sciabola, Rubben Torella, Gary John Tresadern, Gianni De Fabritiis
DeltaDelta neural networks for lead optimization of small molecule potency. Chemical science 10 (47) (2019)
David W Wright, Shunzhou Wan, Christophe Meyer, Herman W T van Vlijmen, Gary John Tresadern, Peter V Coveney
Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4. Scientific reports 9 (1) (2019)
Claudia Llinas Del Torrent, Laura Pérez-Benito, Gary John Tresadern
Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors. Molecules (Basel, Switzerland) 24 (6) (2019)
Ivan R Torrecillas, Susana Conde-Ceide, Ana Isabel de Lucas, Aránzazu Garcı A Molina, Andres A Trabanco, Hilde Lavreysen, Leonardo Pardo, Gary John Tresadern
Inhibition of the Alanine-Serine-Cysteine-1 Transporter by BMS-466442. ACS chemical neuroscience 10 (5) (2019)
Maarten L J Doornbos, Xuesong Wang, Sophie C Vermond, Luc Peeters, Laura Pérez-Benito, Andres A Trabanco, Hilde Lavreysen, José María Cid, Laura H Heitman, Gary John Tresadern, Adriaan P IJzerman
Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization. Journal of medicinal chemistry 62 (1) (2018)
Laura Pérez-Benito, Henrik Keränen, Herman W T van Vlijmen, Gary John Tresadern
Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation. Scientific reports 8 (1) (2018)
Jose María Cid, Hilde Lavreysen, Gary John Tresadern, Laura Pérez-Benito, Fulgencio Tovar, Alberto Fontana, Andres A Trabanco
Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor. ACS chemical neuroscience 10 (3) (2018)
Maarten L J Doornbos, José María Cid, Jordi Haubrich, Alexandro Nunes, Jasper W van de Sande, Sophie C Vermond, Thea Mulder-Krieger, Andres A Trabanco, Abdellah Ahnaou, Wilhelmus H Drinkenburg, Hilde Lavreysen, Laura H Heitman, Adriaan P IJzerman, Gary John Tresadern
Discovery and Kinetic Profiling of 7-Aryl-1,2,4-triazolo[4,3-a]pyridines: Positive Allosteric Modulators of the Metabotropic Glutamate Receptor 2. Journal of medicinal chemistry 60 (15) (2017)
Gary John Tresadern, Andres A Trabanco, Laura Pérez-Benito, John P Overington, Herman W T van Vlijmen, Gerard van Westen
Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling. Journal of chemical information and modeling 57 (12) (2017)
Henrik Keränen, Laura Pérez-Benito, Myriam Ciordia, Francisca Delgado, Thomas B Steinbrecher, Daniel Oehlrich, Herman W T van Vlijmen, Andres A Trabanco, Gary John Tresadern
Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study. Journal of chemical theory and computation 13 (3) (2017)

Gary John Tresadern.css-eqlu8i{font-size:small;padding-left:4px;} (Gary Tresadern, G Tresadern)

Publication Activity (10 Years)

Top Topics

Top Venues

Gary John Tresadern (Gary Tresadern, G Tresadern)