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By: Asked from Spain

Compare pharmacological features of molecules rather than structure

Hi all,

I’m working with a database of bioactive compounds, for which I have 2D structures, and I need to make pairwise comparisons among them. The first and straightforward approach I took was Tanimoto coefficients of FP4 fingerprints.

However, I’m rather interested in a bit more pharmacology-oriented measure of similarity, and I wonder if you are aware of some. I would also appreciate to know if there is in openbabel, cdk or any open source project a way of computing them.

Thanks a lot

chupvl [ Editor ]

  1. Take a list of pharmacological properties (receptor1, receptor2, receptor3…)
    2. if under defined threshold compound is active put a one for every receptor if no – put zero
    3. make a pharmacological fingerprint (1011011….) of your list of
    4. Compare it with any similarity metric you want (Tanimoto will be ok)
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