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.
TDC P-gp Inhibition
P-gp (P-glycoprotein) Inhibition dataset [[1]](#1), part of TDC [[2]](#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
References
<a id="1">[1]</a> Broccatelli et al. "A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields" Journal of Medicinal Chemistry, 2011 54 (6), 1740-1751 https://doi.org/10.1021/jm101421d
<a id="2">[2]</a> Huang, Kexin, et al. "Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development" Proceedings of Neural Information Processing Systems, NeurIPS Datasets and Benchmarks, 2021 https://openreview.net/forum?id=8nvgnORnoWr