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 | |
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] |