Gary Tresadern

Publication Activity (10 Years)

Years Active: 2009-2024
Publications (10 Years): 16

Top Topics

Mechanisms Underlying

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

Albert Bou, Morgan Thomas, Sebastian Dittert, Carles Navarro Ramírez, Maciej Majewski, Ye Wang, Shivam Patel, Gary Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery. CoRR (2024)
Morgan Thomas, Mazen Ahmad, Gary Tresadern, Gianni De Fabritiis
PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models. J. Cheminformatics 16 (1) (2024)
David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. J. Chem. Inf. Model. 64 (13) (2024)
Mary Pitman, David F. Hahn, Gary Tresadern, David L. Mobley
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough. J. Chem. Inf. Model. 63 (6) (2023)
Sridip Parui, James C. Robertson, Sandeep Somani, Gary Tresadern, Cong Liu, Ken A. Dill
MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands. J. Chem. Inf. Model. 63 (9) (2023)
Francesc Sabanés Zariquiey, Edgar Jacoby, Ann Vos, Herman W. T. van Vlijmen, Gary Tresadern, Jeremy N. Harvey
Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery. J. Chem. Inf. Model. 62 (3) (2022)
Gary Tresadern, Kanaka Tatikola, Javier Cabrera, Lingle Wang, Robert Abel, Herman van Vlijmen, Helena Geys
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. J. Chem. Inf. Model. 62 (3) (2022)
Vytautas Gapsys, David F. Hahn, Gary 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. J. Chem. Inf. Model. 62 (5) (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 Tresadern
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field. J. Chem. Inf. Model. 62 (23) (2022)
Yuriy Khalak, Gary Tresadern, Bert L. de Groot, Vytautas Gapsys
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software. J. Comput. Aided Mol. Des. 35 (1) (2021)
Francesca Deflorian, Laura Pérez-Benito, Eelke B. Lenselink, Miles Congreve, Herman W. T. van Vlijmen, Jonathan S. Mason, Chris de Graaf, Gary Tresadern
Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation. J. Chem. Inf. Model. 60 (11) (2020)
Angus Voice, Gary Tresadern, Herman van Vlijmen, Adrian J. Mulholland
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors. J. Chem. Inf. Model. 59 (10) (2019)
Claudia Llinas del Torrent, Nil Casajuana-Martin, Leonardo Pardo, Gary Tresadern, Laura Pérez-Benito
Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5. J. Chem. Inf. Model. 59 (5) (2019)
Laura Pérez-Benito, Andrew Henry, Minos-Timotheos Matsoukas, Laura Lopez, Daniel Pulido, Miriam Royo, Arnau Cordomí, Gary Tresadern, Leonardo Pardo
The size matters? A computational tool to design bivalent ligands. Bioinform. 34 (22) (2018)
Gary Tresadern, Andrés A. Trabanco, Laura Pérez-Benito, John P. Overington, Herman W. T. van Vlijmen, Gerard J. P. van Westen
Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling. J. Chem. Inf. Model. 57 (12) (2017)
Myriam Ciordia, Laura Pérez-Benito, Francisca Delgado, Andrés A. Trabanco, Gary Tresadern
Application of Free Energy Perturbation for the Design of BACE1 Inhibitors. J. Chem. Inf. Model. 56 (9) (2016)
Thomas Scior, Andreas Bender, Gary Tresadern, José L. Medina-Franco, Karina Martínez-Mayorga, Thierry Langer, Karina Cuanalo-Contreras, Dimitris K. Agrafiotis
Recognizing Pitfalls in Virtual Screening: A Critical Review. J. Chem. Inf. Model. 52 (4) (2012)
Gary Tresadern, Dimitris K. Agrafiotis
Conformational Sampling with Stochastic Proximity Embedding and Self-Organizing Superimposition: Establishing Reasonable Parameters for Their Practical Use. J. Chem. Inf. Model. 49 (12) (2009)