BioinformaticsNature Computational SciencePeer-reviewed
MISATO - Machine learning dataset of protein-ligand complexes for structure-based drug discovery
Till Siebenmorgen, Filipe Menezes, Sabrina Benassou…·Grzegorz M. Popowicz
The paper introduces MISATO, a dataset combining quantum mechanics properties and molecular dynamics simulations of protein-ligand complexes to support structure-based drug discovery.
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