scikit-fingerprints/TDC_ld50_zhu
TDC Acute Toxicity LD50 Acute Toxicity LD50 dataset dataset [1], part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library. Acute toxicity LD50 measures the most conservative dose that can lead to lethal adverse effects. The regression task is to predict the acute toxicity of drugs. Characteristic Description Tasks 1 Task type regression Total samples 7385 Recommended split scaffold Recommended metric MAE… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/TDC_ld50_zhu.
TDC Acute Toxicity LD50
Acute Toxicity LD50 dataset dataset [[1]](#1), part of TDC [[2]](#2) benchmark. It is intended to be used through scikit-fingerprints library.
Acute toxicity LD50 measures the most conservative dose that can lead to lethal adverse effects. The regression task is to predict the acute toxicity of drugs.
References
<a id="1">[1]</a> Zhu, Hao, et al. "Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure" Chemical Research in Toxicology 22.12 (2009): 1913-1921. https://doi.org/10.1021/tx900189p
<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