scikit-fingerprints/ASAP_OpenADMET_MDR1-MDCKII
ASAP-OpenADMET MDR1-MDCKII ASAP_OpenADMET_MDR1-MDCKII dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through scikit-fingerprints library. The task is to predict MDR1-MDCKII permeability (in 10^-6 cm/s) of molecules. Characteristic Description Tasks 1 Task type regression Total samples 551 Recommended split time Recommended metric MAE References [1] ASAP Discovery "ASAP… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ASAP_OpenADMET_MDR1-MDCKII.
ASAP-OpenADMET MDR1-MDCKII
ASAPOpenADMETMDR1-MDCKII dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [[1]](#1) [[2]](#2) [[3]](#3). It is intended to be used through scikit-fingerprints library.
The task is to predict MDR1-MDCKII permeability (in 10^-6 cm/s) of molecules.
References
<a id="1">[1]</a> ASAP Discovery "ASAP Discovery x OpenADMET Antiviral Drug Discovery Challenge" https://polarishub.io/blog/antiviral-competition
<a id="2">[2]</a> Chodera et al. "The ASAP Discovery Antiviral Drug Discovery Challenge" https://doi.org/10.26434/chemrxiv-2025-zd9mr
<a id="3">[3]</a> MacDermott-Opeskin, Hugo, et al. "A computational community blind challenge on pan-coronavirus drug discovery data" J. Chem. Inf. Model. 2026, 66, 6, 3129-3149 https://doi.org/10.1021/acs.jcim.5c02106