Using a Graph Convolutional Neural Network Model to Identify Bile Salt Export Pump Inhibitors.

ABSTRACT: The bile salt export pump (BSEP) is a key transporter involved in the efflux of bile salts from hepatocytes to bile canaliculi. Inhibition of BSEP leads to the accumulation of bile salts within the hepatocytes, leading to possible cholestasis and drug-induced liver injury. Screening for and identification of chemicals that inhibit this transporter aid in understanding the safety liabilities of these chemicals. Moreover, computational approaches to identify BSEP inhibitors provide an alternative to the more resource-intensive, gold standard experimental approaches. Here, we used publicly available data to develop predictive machine learning models for the identification of potential BSEP inhibitors. Specifically, we analyzed the utility of a graph convolutional neural network (GCNN)-based a

SUBMITTER: AbdulHameed MDM 

PROVIDER: S-EPMC10286257 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature