9 citations · 11 across the 5 of their papers we have counts for
3 papers · 1 filter
Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference
Derek Jones, Hyojin Kim, Xiaohua Zhang +7
Predicting accurate protein-ligand binding affinity is important in drug discovery but remains a challenge even with computationally expensive biophysics-based energy scoring metho…
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…
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…