scikit-fingerprints/TDC_cyp1a2_veith
CYP P450 1A2 Inhibition, Veith et al. CYP P450 1A2 Inhibition dataset by Veith et al., part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library. The task is to predict the binding results for a set of inhibitors of CYP1A2 enzyme, part of cytochromes P450 family. Characteristic Description Tasks 1 Task type classification Total samples 12579 Recommended split scaffold Recommended metric AUROC References [1]… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/TDC_cyp1a2_veith.
CYP P450 1A2 Inhibition, Veith et al.
CYP P450 1A2 Inhibition dataset by Veith et al., part of TDC [[2]](#2) benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict the binding results for a set of inhibitors of CYP1A2 enzyme, part of cytochromes P450 family.
References
<a id="1">[1]</a> Veith, Henrike, et al. "Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries" Nature Biotechnology 27.11 (2009): 1050-1055 https://www.nature.com/articles/nbt.1581
<a id="2">[2]</a> Huang, Kexin et al. "Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development." Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks (Vol. 1), 2021 https://datasets-benchmarks-proceedings.neurips.cc/paper/2021/hash/4c56ff4ce4aaf9573aa5dff913df997a-Abstract-round1.html