(For a full list see below or go to Google Scholar)
Benchmarking active learning trategies for best performance on labelling data for binding affinities
R. Gorantla, A. Kubincova, B. Suutari, B. P. Cossins, A. S.J.S. Mey
The paper was featured in Practical Cheminformatics
SILVR is a method for conditioning a pre-trained equivariant diffusion model to generate new molecules from X-ray fragements.
Nicholas T. Runcie, Antonia S.J.S. Mey
J. Chem. Inf. Model. 63, 19, 5996–6005 (2023)
The paper was selected as an Editor’s Choice article
Molecular simulations can give an alternative explanation for the reduced catalytic rate of different Cyclophilin A mutants that is experimentally testable.
P. Wapeesittipan, A.S.J.S. Mey, M. Walkinshaw, J. Michel
Accounting for differently charged ligands can be difficult in simulations, a framework for charging corrections was tested as part of a blinded challenge.
A.S.J.S. Mey, J. Juárez-Jiménez, J. Michel
J. Comput. Aided. Mol. Des. 32, 199 (2018)
Alchemical free energy calculation for HSP90-α using SOMD give competitive results in a blinded prediction challenge.
A.S.J.S. Mey, J. Juárez-Jiménez, A. Hennessy, J. Michel
Bioorg. Med. Chem. 24, 4890 (2016)
Protein dynamics is highly dependent on the choice of molecular forcefield. The speed of different forcefields is assessed.
F. Vitalini, A.S.J.S. Mey, F. Noé and B.G. Keller
J. Chem. Phys. 142, 084101 (2015)
Most read article of in JCP in 2015