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ORCIDAntonia S. J. S. Mey
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2020 – today
- 2024
[j11]Rohan Gorantla, Alzbeta Kubincová
, Benjamin Suutari, Benjamin P. Cossins, Antonia S. J. S. Mey:
Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction. J. Chem. Inf. Model. 64(6): 1955-1965 (2024)- [j10]Rohan Gorantla, Alzbeta Kubincová, Andrea Y. Weiße, Antonia S. J. S. Mey:
From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction. J. Chem. Inf. Model. 64(7): 2496-2507 (2024) - [i1]Christian Nauck, Rohan Gorantla, Michael Lindner, Konstantin Schürholt, Antonia S. J. S. Mey, Frank Hellmann:
Dirac-Bianconi Graph Neural Networks - Enabling Non-Diffusive Long-Range Graph Predictions. CoRR abs/2407.12419 (2024) - 2023
- [j9]Nicholas T. Runcie, Antonia S. J. S. Mey:
SILVR: Guided Diffusion for Molecule Generation. J. Chem. Inf. Model. 63(19): 5996-6005 (2023) - 2021
- [j8]Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua T. Horton, Vadiraj Kurdekar, Antonia S. J. S. Mey, Julien Michel, Daniel J. Cole:
Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations. J. Chem. Inf. Model. 61(5): 2124-2130 (2021) - [j7]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, Heng Ma, Arvind Ramanathan, Barira Islam, Antonia S. J. S. Mey, Debsindhu Bhowmik, Shozeb M. Haider:
Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites. J. Chem. Inf. Model. 61(6): 3058-3073 (2021) - 2020
- [j6]Maximilian Kuhn, Stuart Firth-Clark, Paolo Tosco, Antonia S. J. S. Mey, Mark Mackey, Julien Michel:
Assessment of Binding Affinity via Alchemical Free-Energy Calculations. J. Chem. Inf. Model. 60(6): 3120-3130 (2020) - [j5]Jenke Scheen, Wilson Wu, Antonia S. J. S. Mey, Paolo Tosco, Mark Mackey, Julien Michel:
Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies. J. Chem. Inf. Model. 60(11): 5331-5339 (2020)
2010 – 2019
- 2019
- [j4]Lester O. Hedges, Antonia S. J. S. Mey, Charles A. Laughton, Francesco L. Gervasio, Adrian J. Mulholland, Christopher J. Woods, Julien Michel:
BioSimSpace: An interoperable Python framework for biomolecular simulation. J. Open Source Softw. 4(43): 1831 (2019) - 2018
- [j3]Antonia S. J. S. Mey, Jordi Juárez Jiménez, Julien Michel:
Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations. J. Comput. Aided Mol. Des. 32(1): 199-210 (2018) - 2017
- [j2]Stefano Bosisio, Antonia S. J. S. Mey, Julien Michel:
Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge. J. Comput. Aided Mol. Des. 31(1): 61-70 (2017) - 2016
- [j1]Stefano Bosisio, Antonia S. J. S. Mey, Julien Michel:
Blinded predictions of distribution coefficients in the SAMPL5 challenge. J. Comput. Aided Mol. Des. 30(11): 1101-1114 (2016)
Coauthor Index
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