MISATO, a dataset for structure-based drug discovery combines quantum mechanics property data and molecular dynamics simulations on ~20,000 proteinâligand structures, substantially extends the amount of data available to the community and holds potential for advancing work in drug discovery.
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Holcomb, M., Forli, S. A multidimensional dataset for structure-based machine learning. Nat Comput Sci 4, 318â319 (2024). https://doi.org/10.1038/s43588-024-00631-6
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DOI: https://doi.org/10.1038/s43588-024-00631-6