GitHub - t7morgen misato-dataset In this repository, we show how to download and apply the Misato database for AI models You can access the calculated properties of different protein-ligand structures and use them for training in Pytorch based dataloaders
MISATO: machine learning dataset of protein-ligand complexes for . . . To address this, we present MISATO, a dataset that combines quantum mechanical properties of small molecules and associated molecular dynamics simulations of ~20,000 experimental protein-ligand complexes with extensive validation of experimental data
MISATO - Machine learning dataset for structure-based drug discovery We present MISATO, a curated dataset of almost 20000 experimental structures of protein-ligand complexes, associated molecular dynamics traces, and electronic properties Semi-empirical quantum mechanics was used to systematically refine protonation states of proteins and small molecule ligands
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