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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