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A multidimensional dataset for structure-based machine learning - Nature Computational Science

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A multidimensional dataset for structure-based machine learning - Nature Computational Science

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

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A multidimensional dataset for structure-based machine learning - Nature Computational Science

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A multidimensional dataset for structure-based machine learning - Nature Computational Science

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