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Table 1 Fingerprints used in this study

From: Web-based 3D-visualization of the DrugBank chemical space

Fingerprint Feature perceived Description References
MQN Composition 42D scalar fingerprint, counts 42 molecular quantum numbers (MQN) counting atom types, bond types, polar groups and topologies [51, 52]
SMIfp Composition 34D scalar fingerprint, counts 34 characters appearing in the SMILES notation of molecules [35]
APfp Shape 20D scalar fingerprint, each dimension counts the number of atom pairs at one particular topological distance between 1 and 20 bonds, normalized to HAC [53]
Xfp Pharmacophore 55D scalar fingerprint, category extended version of APfp counting the number of category atom pairs at one particular topological distance between 0 and 10 bonds, normalized to the number of category atoms, for categories: hydrophobic atoms, H-bond donor atoms, H-bond acceptor atoms, sp2 hybridized atoms, and HBA/HBD cross-pairs [53]
Sfp Substructure 1024D binary fingerprint, perceives the presence of substructures [54]