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Table 2 Molecular fingerprints used for target prediction with PPB
| 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 |
