Leveraging domain information to restructure biological prediction

BMC Bioinformatics

Table 11 Descriptions for the Selected Categorical Attributes in Cannabinoid Receptor Subtypes CB1 and CB2 Selectivity Data.

	Attribute Class	Description
O-058	Atom-centered fragments	=O
nDB	Constitutional descriptors	number of double bonds
F06[C-Cl]	2D frequency fingerprints	frequency of C-Cl at topological distance 6
nCconj	Functional group counts	number of non-aromatic conjugated C(sp2)
C-026	Atom-centered fragments	R–CX..R

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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