Feedback

type to search

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
1

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 pharm.properties
    4. Compare it with any similarity metric you want (Tanimoto will be ok)
or Cancel
You need to join Blue Obelisk eXchange to complete this action, click here to do so.