Will metadata associated with the perturbations be released?
MartinMJohansson opened this issue · comments
Hello,
How can the compound ID like JPC2022_000051 be translated into a more useful information where compound target or MoA is available? As far as I am aware, the InChIKey or InChI could be used for such a translation, but what tools could be used for this?
Thank you,
Martin
Hello Martin,
We will be releasing additional metadata files soon. These files will have more useful annotations for all compounds. At this time, using the InChIKey to search on PubChem is what I would recommend. For individual compounds, you can use their website (for example, https://pubchem.ncbi.nlm.nih.gov/#query=AAFWBBJBFBIFPB-UHFFFAOYSA-N is the search result for JCP2022_000051) but for the entire compound list, PubChem provides API access.
Niranj
Update: The file inchikey_chembl.csv.gz in https://github.com/jump-cellpainting/compound-annotator has ChEMBL ids for ~30k of the compounds.