“DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

Table 6 Examples of molecules retrieved in the random library

Active molecules from random library	DK mapped	Chemical name
	[CX4][CX3](=[OX1])[NX3][OH]	Hydroxylamide aliphatic
	c1ccc(c(c1)[OH])[OH]	Benzene-1,2-diol

ISSN: 1758-2946