These data are from John J. Irwin, Bryan L. Roth, and Brian K. Shoichet's labs. They published it as:
[!NOTE]Lyu J, Wang S, Balius TE, Singh I, Levit A, Moroz YS, O'Meara MJ, Che T, Algaa E, Tolmachova K, Tolmachev AA, Shoichet BK, Roth BL, Irwin JJ.
Ultra-large library docking for discovering new chemotypes. Nature. 2019 Feb;566(7743):224-229. doi: 10.1038/s41586-019-0917-9.
Epub 2019 Feb 6. PMID: 30728502; PMCID: PMC6383769.… See the full description on the dataset page:
https://huggingface.co/datasets/scbirlab/lyu-wang-balius-singh-2019-d4.
