pharmacophore fingerprints

Groups Cheminformatics
1

Hi all,

Are there any 2D pharmacophore fingerprints available in any of the community contributed nodes?

Thanks,

Michael

2

Hi Michael,

no, not to my knowledge. I know only the commercial ones like from Schroedinger or LigandScout.

How good are your Python skills?
There is some functionality in RDKit that might be interesting for you:
https://www.rdkit.org/docs/GettingStartedInPython.html#d-pharmacophore-fingerprints

Other fingerprints are also available in the RDKit fingerprint node. That one generates FeatMorgan fingerprints. These are circular fingerprints based on the Morgan algorithm and instead of the atom types the feature invariants are used (FCFP-like).

Best,
Martyna

1 Like
3

Hi Martyna,

Thanks I will investigate the RDKit functionality that you noted above.

Best regards,

Michael