Hi, I am looking for a webtool to identify structural similarity in a set of non-related compounds having similar biological activity. I have tried PubChem compounds database but it didn't meet my requirement. I have tried ChemMine tools, it was good when comparing just 2 compounds and but it could not identify the moiety similar in a set of compounds. I hope some points me to a right tool (freeware). Thanks in advance.
Dear Veni Amalanadhan
There are a few ways to do so but that doesn't mean are correct. It is a better idea to take your set of compounds and do the analysis like docking etc to check its binding affinity.
Anyhow you have an additional option to go to the databases like drug banks, or PubChem and search with your problem like 'Lung Cancer' and find all related data and you can download that all to proceed with the study.
Additionally you can follow this article that might will help you after basic coding
https://www.nature.com/articles/s41597-020-0547-y
You may find this helpful:
SwissSimilarity, http://www.swisssimilarity.ch/
HI,
If I understood your question correctly: you wanna calculate similarity in a diverse set of small molecules.
You may try the Tanimoto coefficient based approach or clustering;
some available scripts or tools: https://docs.chemaxon.com/display/docs/tanimotomultiple.md
http://ajing.github.io/ChemTreeMap/
I hope it helps!
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