PharML.Bind: Pharmacologic Machine Learning for Protein-Ligand Interactions

no code implementations • 23 Oct 2019 • Aaron D. Vose, Jacob Balma, Damon Farnsworth, Kaylie Anderson, Yuri K. Peterson

This manuscript presents results from training and testing using the entirety of BindingDB after cleaning; this includes a test set with 19, 708 X-ray structures and 247, 633 drugs, leading to 2, 708, 151 unique protein-ligand pairings.

BIG-bench Machine Learning