Table 1.

Fingerprints used in this study

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]