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q-bio.QM2020
Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump
Kevin S. McLoughlin, Claire G. Jeong, Thomas D. Sweitzer +7
Drug-induced liver injury (DILI) is the most common cause of acute liver failure and a frequent reason for withdrawal of candidate drugs during preclinical and clinical testing. An…
q-bio.BM2020
Split Optimization for Protein/Ligand Binding Models
Brian Davis, Kevin Mcloughlin, Jonathan Allen +1
In this paper, we investigate potential biases in datasets used to make drug binding predictions using machine learning. We investigate a recently published metric called the Asymm…