downloading chemical database from ChEMBL
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4 weeks ago
s • 0

Hello everyone,

i would like to utilize an ligand based virtual screening algorithm named PyRMD. For that, i have to download a dataset for training purposes. in the software documentation, it is stated that one should download "One or more .csv files from the ChEMBL "Browse Activity" page related. how can i find such a file with compounds against a certain target?

ChEMBL PyRMD Virtual-Screening • 258 views
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How about following

https://www.ebi.ac.uk/chembl/web_components/explore/activities/ --> Select a compound --> Related Targets button --> Download TSV/CSV

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Thank you for your reply. I am still struggling with the first step, namely "select a compound" . can you be more specific with this step? I wish to find similar compounds like Cucurbitacin D. But even searching with that compound isn't letting me proceed to the next step "Related Targets button"

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Activities with cucurbitacin A: https://www.ebi.ac.uk/chembl/web_components/explore/activities/STATE_ID:RHxG8uDfrtbmiyaY55ic-w%3D%3D

cucurbitacin D does not seem to be in ChEMBL.

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