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"Buried treasure" data set #33

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t-kimber opened this issue Nov 18, 2020 · 2 comments

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t-kimber commented Nov 18, 2020

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

t-kimber added the low-priority label

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schallerdavid commented Nov 17, 2021

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

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schallerdavid commented Nov 17, 2021

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

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