Leveraging domain information to restructure biological prediction

BMC Bioinformatics

Table 10 Descriptions for the Selected Categorical Attributes in Cannabinoid Receptor Subtypes CB1 and CB2 Activity Data.

	Attribute Class	Description
F01[N-O]	2D frequency fingerprints	frequency of N-O at topological distance 1
N-076	Atom-centered fragments	Ar-NO2 / R–N(–R)–O / RO-NO
nArNO2	Functional group counts	number of nitro groups (aromatic)
nCconj	Functional group counts	number of non-aromatic conjugated C(sp2)
C-034	Atom-centered fragments	R–CR..X
B01[N-O]	2D binary fingerprints	presence/absence of N-O at topological distance 1
N-073	Atom-centered fragments	Ar₂NH / Ar₃N / Ar₂N-Al / R..N..R
nN(CO)2	Functional group counts	number of imides (thio-)-C(=Y1)-N(Y)-C(=Y1)- Y=H or C, Y1= O or S

R represents any group linked through carbon; X represents any electronegative atom (O, N, S, P, Se, halogens); Al and Ar represent aliphatic and aromatic groups, respectively; = represents a double bond; – represents an aromatic bond as in benzene or delocalized bonds such as the N-O bond in a nitro group; .. represents aromatic single bonds as in the C-N bond in pyrrole.

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