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Table 2 Molecular fingerprints used for target prediction with PPB

From: The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data

Name Description Ref.
APfp 21-D atom-pair fingerprint, perceives molecular shape [43]
Xfp 55-D atom category extended atom-pair fingerprint, perceives pharmacophores [43]
MQN 42-D Molecular Quantum Numbers, scalar fingerprint counting atoms, bonds, polarity and ring features, perceives constitution, topology and molecular shape [38]
SMIfp 34-D scalar fingerprint counting occurrence of characters in SMILES, perceives rings, aromaticity, and polarity [42]
Sfp 1024-D binary daylight type substructure fingerprint, perceives detailed substructures [49]
ECfp4 1024-D binary circular extended connectivity fingerprint, perceives detailed substructures and pharmacophores [50]
Ffp1 Fusion fingerprint, Xfp + SMIfp + Sfp This work
Ffp2 Fusion fingerprint, Xfp + MQN + SMIfp This work
Ffp3 Fusion fingerprint, Xfp + SMIfp + Sfp + ECfp4 This work
Ffp4 Fusion fingerprint, Xfp + MQN + SMIfp + Sfp + ECfp4 This work