Comparing Fraggle to other fingerprints
The Fraggle similarity algorithm from Jameed Hussain and Gavin Harper is available in the RDKit since the 2013_09 release.The algorithm, which is described here: https://raw.github.com/rdkit/UGM_2013/master/Presentations/Hussain.Fraggle.pdf, uses the similarity between fragments of the query molecule and the database molecule and is an interesting complement to standard fingerprint similiarity.
Here I will take a look at Fraggle using the same tools I applied to the other fingerprinting methods in these two posts:
http://rdkit.blogspot.ch/2013/10/fingerprint-thresholds.html
http://rdkit.blogspot.ch/2013/10/comparing-fingerprints-to-each-other.html
TL;DR Summary
The baseline similarity values for Fraggle are quite high:Fingerprint | Metric | 90% level | 95% level | 99% level |
---|---|---|---|---|
Fraggle | 0.483 | 0.538 | 0.650 |
This is a nice example of a case where the RDKit5 fingerprint says the molecules are quite dissimilar, but Fraggle provides the expected high similarity score:
mol1 | mol2 | Fraggle | RDKit5 | Fragment | FragMol | |
---|---|---|---|---|---|---|
15634 | 0.927711 | 0.191693 | [*]c1ncnc2[nH]cnc21 |
Fingerprint 1 | Fingerprint 2 | Fraction in common (top 100) |
---|---|---|
Fraggle | AP | 0.18 |
Fraggle | Avalon-1024 | 0.16 |
Fraggle | RDKit5 | 0.24 |
Fraggle | TT | 0.21 |
AP | Avalon-1024 | 0.58 |
AP | RDKit5 | 0.69 |
AP | TT | 0.86 |
Avalon-1024 | RDKit5 | 0.56 |
Avalon-1024 | TT | 0.60 |
RDKit5 | TT | 0.70 |
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