scikit-fingerprints/TDC_pgp_broccatelli

TDC P-gp Inhibition P-gp (P-glycoprotein) Inhibition dataset [1], part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library. The task is to predict whether a molecule inhibits the P-glycoprotein. P-glycoprotein (P-gp) is an ABC transporter protein involved in intestinal absorption, drug metabolism, and brain penetration, and its inhibition can seriously alter a drug's bioavailability and safety Characteristic Description Tasks 1 Task… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/TDC_pgp_broccatelli.