Fixed-length bitvectors

[jp43]

Hello, I would like to use ProLIF to generate IFPs to be used as input for ML model predicting pkd. To do that, I would need IFPs as bitvectors of fixed length for different ligand-protein systems. Is there a way to do this with ProLIF?

[cbouy]

Hi,

Not currently, ProLIF only outputs residue-based IFPs so you can only compare bitvectors from the same protein family.

Most likely you want to look at ODDT's PLEC fingerprint or LUNA which produce bitvectors that encode atom-environments rather than residue information (and can then be folded to a fixed-length)

[jp43]

Thanks very much for your answer!