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theochem / B3DB

A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
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Experimentally determined or computationally predicted #28

Closed sumone-compbio closed 1 year ago

sumone-compbio commented 1 year ago

Hi, I would like to know whether the molecules with categorical labels are experimentally determined or computationally predicted. Thank you

PaulWAyers commented 1 year ago

@sumenties as explained in the paper, the data in B3DB is extracted from various (experimental) research papers and surveys of the associated literature.

@FanwangM I will update the GitHub readme to make this a little bit more clear.

FanwangM commented 1 year ago

I was about to update the README.md file, but noticed that you have made improvements already. Thank you. @PaulWAyers

sumone-compbio commented 1 year ago

@PaulWAyers thank you for the response. I have been told by my professor to only use wet-lab-validated BBB molecules. Sorry, I was a little concerned because this is my master's dissertation project.