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MISATO: machine learning dataset of protein–ligand complexes for structure-based drug discovery - Nature Computational Science

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MISATO: machine learning dataset of protein–ligand complexes for structure-based drug discovery - Nature Computational Science

Large language models have greatly enhanced our ability to understand biology and chemistry, yet robust methods for structure-based drug discovery, quantum chemistry and structural biology are still sparse. Precise biomolecule–ligand interaction datasets are urgently needed for large language models.

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MISATO: machine learning dataset of protein–ligand complexes for structure-based drug discovery - Nature Computational Science

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MISATO: machine learning dataset of protein–ligand complexes for structure-based drug discovery - Nature Computational Science

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