Gary Tresadern

Johnson & Johnson (United States) — United States

Computer Science · Physical Sciences

39h-index4.5kcitations164works8.92yr avg
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Research Topics

Computational Drug Discovery Methods(64), Protein Structure and Dynamics(50), Receptor Mechanisms and Signaling(32), Neuroscience and Neuropharmacology Research(26), Chemical Synthesis and Analysis(25)

Publications163 total

REINFORCE-ING Chemical Language Models for Drug Discovery
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
C2PO: an ML-powered optimizer of the membrane permeability of cyclic peptides through chemical modification
Journal of Cheminformatics·2025Open Access
MolAgent: Biomolecular Property Estimation in the Agentic Era
Journal of Chemical Information and Modeling·2025· 1 cited
Spatio-temporal learning from molecular dynamics simulations for protein–ligand binding affinity prediction
Bioinformatics·2025· 7 citedOpen Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
Journal of Chemical Information and Modeling·2025· 6 citedOpen Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
2025· 1 citedOpen Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
2025· 1 citedOpen Access
Navigating from cellular phenotypic screen to clinical candidate: selective targeting of the NLRP3 inflammasome
EMBO Molecular Medicine·2024· 6 citedOpen Access
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery
Journal of Chemical Information and Modeling·2024· 18 citedOpen Access
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
Scientific Data·2024· 29 citedOpen Access
PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models
Journal of Cheminformatics·2024· 5 citedOpen Access
Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions
Journal of Chemical Information and Modeling·2024· 39 citedOpen Access
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery
arXiv (Cornell University)·2024· 3 citedOpen Access
PromptSMILES: Prompting for scaffold decoration and fragment linking in chemical language models
2024· 1 citedOpen Access
Binding Affinity Prediction with 3D Machine Learning: Training Data and Challenging External Testing
Research Square (Research Square)·2024Open Access
Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules
2024· 1 citedOpen Access
Structural basis for the oligomerization-facilitated NLRP3 activation
Nature Communications·2024· 41 citedOpen Access
Binding Affinity Prediction with 3D Machine Learning: Training Data and Challenging External Testing
2024· 1 citedOpen Access
The Impact of Data on Structure-Based Binding Affinity Predictions Using Deep Neural Networks
International Journal of Molecular Sciences·2023· 17 citedOpen Access
Alchemical Free Energy Calculations on Membrane-Associated Proteins
Journal of Chemical Theory and Computation·2023· 21 citedOpen Access
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Frequent Co-authors

Andrés A. Trabanco(19), Laura Pérez‐Benito(16), Gregor J. Macdonald(12), Daniel Oehlrich(11), Hilde Lavreysen(11), José M. Cid(10), Herman van Vlijmen(9), Vytautas Gapsys(8), David F. Hahn(8), Juan A. Vega(8), David L. Mobley(7), Ana Isabel de Lucas(7), Bert L. de Groot(6), Frederik Rombouts(6), Encarnación Matesanz(6), María Lourdes Linares(6), A. Ahnaou(6), Wilhelmus Drinkenburg(6), Claire Mackie(5), Aránzazu García(4)