Table 7 Fingerprints used for compounds representation
From: Robust optimization of SVM hyperparameters in the classification of bioactive compounds
Fingerprint | Abbreviation | Length | Short description |
|---|---|---|---|
E-State fingerprint | EStateFP | 79 | Computes electrotopological state (E-state) index for each atom, describing its electronic state with consideration of the influence of other atoms in particular structure |
Extended fingerprint | ExtFP | 1024 | A hashed fingerprint with each atom in the given structure being a starting point of a string of a length not exceeding six atoms. A hash code is produced for every path of such type and in turn it constitutes the basis of a bit string representing the whole structure |
Klekota and Roth fingerprint | KlekFP | 4860 | Fingerprint analyzing the occurrence of particular chemical substructures in the given compound. Developed by Klekota and Roth |
MACCS fingerprint | MACCSFP | 166 | Fingerprint using the MACCS keys in its bits definition |
Pubchem fingerprint | PubchemFP | 881 | Substructure fingerprint with bits divided into several sections: hierarchic element counts, rings, simple atom pairs, simple atom nearest neighbours, detailed atom neighbourhoods, simple SMART patterns, complex SMART patterns |
Substructure fingerprint | SubFP | 308 | Substructure fingerprint based on the SMART patterns developed by Christian Laggner |