Respected Dr. Zhang,
Myself Anwesha, a first year Ph.D. student in the Hebrew University of Jerusalem. I wanted to use the GLASS GPCR web server for my research, and while downloading the TSV file, I observed that I could not download the SMILES and CHEMBL IDs of the list of compounds. I need to get both the SMILES and CHEMBL ID of the list of compounds for my work. So, it would be very helpful if you can kindly tell me how to get the IDs of the compounds in my TSV file. I had two more queries.
1. It would be very helpful if we can get any reference IDs of other databases.
2. If possible, we would also like to know if there is any way to compile all the data (activity and the IDs) in one file.
REQUIREMENT FOR THE OTHER UNIVERSAL CHEMICAL IDS
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ANWESHADAS
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zcx@umich.edu
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Re: REQUIREMENT FOR THE OTHER UNIVERSAL CHEMICAL IDS
Yes, we do provide the reference ID, including chembl id, IUPAC name, smiles, inchi and inchi key at https://zhanggroup.org/GLASS/downloads/ligands.tsv
No, we cannot combine ligands.tsv and the interaction data in one file. One ligand can bind to multiple different GPCRs. If we try to combine the two files into one file, the same full ligand information will be repeated many times. The resulting data file will be too large to be hosted on our webserver.
No, we cannot combine ligands.tsv and the interaction data in one file. One ligand can bind to multiple different GPCRs. If we try to combine the two files into one file, the same full ligand information will be repeated many times. The resulting data file will be too large to be hosted on our webserver.