scikit-fingerprints/TDC_carcinogens_lagunin
TDC Carcinogens Lagunin Carcinogens Lagunin dataset dataset [1] [2], part of TDC [3] benchmark. It is intended to be used through scikit-fingerprints library. The task is to predict whether the drug is a carcinogen. Characteristic Description Tasks 1 Task type classification Total samples 280 Recommended split scaffold Recommended metric AUROC References [1] Lagunin, Alexey, et al. Computer-Aided Prediction of Rodent Carcinogenicity by… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/TDC_carcinogens_lagunin.
TDC Carcinogens Lagunin
Carcinogens Lagunin dataset dataset [[1]](#1) [[2]](#2), part of TDC [[3]](#3) benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict whether the drug is a carcinogen.
References
<a id="1">[1]</a> Lagunin, Alexey, et al. Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT" QSAR & Combinatorial Science 28.8 (2009): 806-810 https://doi.org/10.1002/qsar.200860192
<a id="2">[2]</a> Cheng, Feixiong, et al. "admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties" Journal of Chemical Information and Modeling 52.11 (2012): 2840-2847 https://doi.org/10.1021/ci300367a
<a id="3">[3]</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