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