Blinded predictions of distribution coefficients in the SAMPL5 challenge. - Stefano Bosisio; Antonia S. J. S. Mey; Julien Michel (J. Comput. Aided Mol. Des., 2016)

Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge. - Stefano Bosisio; Antonia S. J. S. Mey; Julien Michel (J. Comput. Aided Mol. Des., 2017)

Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations. - Antonia S. J. S. Mey; Jordi Juárez Jiménez; Julien Michel (J. Comput. Aided Mol. Des., 2018)

BioSimSpace: An interoperable Python framework for biomolecular simulation. - Lester O. Hedges; Antonia S. J. S. Mey; Charles A. Laughton; Francesco L. Gervasio; Adrian J. Mulholland; Christopher J. Woods; Julien Michel (J. Open Source Softw., 2019)

Assessment of Binding Affinity via Alchemical Free-Energy Calculations. - Maximilian Kuhn; Stuart Firth-Clark; Paolo Tosco; Antonia S. J. S. Mey; Mark Mackey; Julien Michel (J. Chem. Inf. Model., 2020)

Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies. - Jenke Scheen; Wilson Wu; Antonia S. J. S. Mey; Paolo Tosco; Mark Mackey; Julien Michel (J. Chem. Inf. Model., 2020)

Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites. - Eunice Cho; Margarida Rosa; Ruhi Anjum; Saman Mehmood; Mariya Soban; Moniza Mujtaba; Khair Bux; Syed Tarique Moin; Mohammad Tanweer; Sarath Dantu; Alessandro Pandini; Junqi Yin; et al. (J. Chem. Inf. Model., 2021)

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations. - Lauren Nelson; Sofia Bariami; Chris Ringrose; Joshua T. Horton; Vadiraj Kurdekar; Antonia S. J. S. Mey; Julien Michel; Daniel J. Cole (J. Chem. Inf. Model., 2021)

SILVR: Guided Diffusion for Molecule Generation. - Nicholas T. Runcie; Antonia S. J. S. Mey (J. Chem. Inf. Model., 2023)

Dirac-Bianconi Graph Neural Networks - Enabling Non-Diffusive Long-Range Graph Predictions. - Christian Nauck; Rohan Gorantla; Michael Lindner; Konstantin Schürholt; Antonia S. J. S. Mey; Frank Hellmann (CoRR, 2024)

Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction. - Rohan Gorantla; Alzbeta Kubincová; Benjamin Suutari; Benjamin P. Cossins; Antonia S. J. S. Mey (J. Chem. Inf. Model., 2024)

From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction. - Rohan Gorantla; Alzbeta Kubincová; Andrea Y. Weiße; Antonia S. J. S. Mey (J. Chem. Inf. Model., 2024)