Learning from human and chemical languages to predict biological function
Clayton W. Kosonocky, Nikol Kadeřábková, Kangsan Kim, Ayesha J. S. Mahmood et autres
ABSTRACT Understanding how molecular structure encodes biological function remains a grand challenge in drug discovery. Here, we present PubCheF-1, a deep learning model that predicts literature-derived biological function directly from chemical structure. PubCheF-1 was trained on a dataset linking molecules to labels …
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bioRxiv (Cold Spring Harbor Laboratory)