Outline
DOI: 10.1039/d6dd00147e ISSN: 2635-098X
PocketBagger: generalizable pocket druggability prediction via positive-unlabeled learning
Phillip W. Gingrich, Ansuman Biswas, Ioan L. Mica, Kevin M. Brammer, Zhigang Shu, David S. Maxwell, Kaitlyn P. Russell, Bissan Al-LazikaniPocketBagger learns from experimentally observed drug-like ligand-binding pockets while treating all other pockets as unlabeled, enabling generalizable druggability prediction without unreliable negative labels.
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