ChEMBL Database

[nejraG]

Hi everyone,

I have a question regarding the ChEMBL database (maybe is a bit naive). I want to extract the structures that have between 10 and 40 atoms in the ring from ChEMBL, regardless of its target. Of course I will eventually need the info about the target and activity, but like the ring size is my initial criteria. How could I do that?
Thx

[tark]

Hi @nejraG ,

In terms of ring size, I think Rdkit Substructure Filter node might be helpful. In the configuration of the substructure filter, you can set a SMARTS query to specify the ring size you’re interested in, such as [r18] for an 18-membered ring. Combination of the substructure filter and a counting loop could be effective to explore ring sizes within a certain range.

[nejraG]

Thanks for your reply