Predicting P-glycoprotein Substrate Status Using a Pretrained Graph Neural Network: A TDC Benchmark Study (opens in new tab)

P-glycoprotein (Pgp/ABCB1) is a critical efflux transporter that significantly impacts drug bioavailability and multidrug resistance. Accurate prediction of Pgp substrate status is essential for early-stage drug discovery. In this study, we evaluate a pretrained Graph Isomorphism Network (GIN) with attribute masking on the Pgp_Broccatelli benchmark from the Therapeutics Data Commons (TDC). Our approach fine-tunes a GIN encoder pretrained on approximately 2 million molecules using a self-super...