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pchembl values [message #1132]

Tue, 24 November 2020 10:52

evehom
Messages: 12
Registered: May 2015
Location: Stockholm, Sweden

Junior Member

Hi,

The ability to import data directly from ChEMBL is great, but the reported Units (nM, %, mM etc) can be very mixed, and require filtering and conversion. Would it be possible to add (join) the pchembl_value field from the activities table in ChEMBL, as this is a standardized activity value that could be used straight off for (Q)SAR analyses?

Thanks/Evert

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Re: pchembl values [message #1136 is a reply to message #1132]

Thu, 26 November 2020 13:28

thomas
Messages: 728
Registered: June 2014

Senior Member

this absolutely makes sense. I am currently updating to Chembl27 and check whether I can include the pvalue without sacrificing compatibility to older DataWarrior installations.

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Re: pchembl values [message #1142 is a reply to message #1136]

Sun, 29 November 2020 00:08

thomas
Messages: 728
Registered: June 2014

Senior Member

Now the server is updated to use Chembl27 and to provide pValues. To retrieve them you need to use the newest DataWarrior development patch, which is downloadable from the download page after clicking 'read and understood'. The link is in the fine print!

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