You're currently viewing an old version of this dataset. To see the current version, click here.

CogMol

The dataset used in this study consists of 1.6M chemical molecules from the MOSES benchmarking dataset, 211k ligand molecules from the BindingDB database, and 12 in vitro toxicity data.

Data and Resources

Cite this as

Vijil Chenthamarakshan, Samuel C. Hoffman, C. David Owen, Petra Lukacik, Claire Strain-Damerell, Daren Fearon, Tika R. Malla, Anthony Tumber, Christopher J. Schofield, Helen M.E. Duyvesteyn, Wanwisa Dejnirattisai, Loic Carrique, Thomas S. Walter, Gavin R. Screaton, Tetiana Matviiuk, Aleksandra Mojsilovic, Jason Crain, Martin A. Walsh, David I. Stuart, Payel Das (2024). Dataset: CogMol. https://doi.org/10.57702/qc6dqau2

DOI retrieved: December 16, 2024

Additional Info

Field Value
Created December 16, 2024
Last update December 16, 2024
Defined In https://doi.org/10.48550/arXiv.2204.09042
Author Vijil Chenthamarakshan
More Authors
Samuel C. Hoffman
C. David Owen
Petra Lukacik
Claire Strain-Damerell
Daren Fearon
Tika R. Malla
Anthony Tumber
Christopher J. Schofield
Helen M.E. Duyvesteyn
Wanwisa Dejnirattisai
Loic Carrique
Thomas S. Walter
Gavin R. Screaton
Tetiana Matviiuk
Aleksandra Mojsilovic
Jason Crain
Martin A. Walsh
David I. Stuart
Payel Das
Homepage https://covid19-mol.mybluemix.net/