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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