A multidimensional dataset for structure-based machine learning

Matthew Holcomb

doi:10.1038/s43588-024-00631-6

A multidimensional dataset for structure-based machine learning

2024-05-14

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DOI：10.1038/s43588-024-00631-6

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MISATO, a dataset for structure-based drug discovery combines quantum mechanics property data and molecular dynamics simulations on similar to 20,000 protein-ligand structures, substantially extends the amount of data available to the community and holds potential for advancing work in drug discovery.

A multidimensional dataset for structure-based machine learning

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