"Buried treasure" data set

[t-kimber]

Data set

We should include the data set which contains over 17k measurements of compounds on the CDK2 kinase.

References:

• The data set can be found in the SI of https://doi.org/10.1021/jm020472j
• RDKit associated blogpost: https://rdkit.blogspot.com/2019/11/a-buried-data-treasure.html

[schallerdavid]

Also consider BindingDB, which has tons of data not present in ChEMBL.

[schallerdavid]

We also have access to multi-point titration data for the PKIS dataset.