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Table 5 HDAC inhibitors DK used for the substructure filter

From: “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

Chemical name

DK

n-(2-aminophenyl)acetamide

[#6]-[CX3](-[N;H1]-[c]1:[c]:[c]:[c]:[c]:[c]1-[N;H2])=[OX1]

Aryl sulphonamide

c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2,NX3H1]

Hydroxylamide aliphatic

[CX4][CX3](=[OX1])[NX3][OH]

3-hydroxy-4H-pyran-4-one

[S,O]=[#6]1-,:[#6]([OH])=,:[#6]-,:[#8]-,:[#6]=,:[#6]-,:1

Benzene-1,2-diol

c1ccc(c(c1)[OH])[OH]

Hydroxil group

[OX2;H1;!$(OC(=[N,O,S]));!$(O[N,O,S,Cl,Br,F,I,P,B])]

Quinolin-8-ol

c1ccc([OH,SH])c2c1cccn2

Hydroxylamide aromatic

[c][CX3](=[OX1])[NX3][OH]

2-methoxyphenol

c1ccc(c(c1)[OH,SH])[OX2][CX4]

2-hydroxybenzoic acid

[OH]c1ccccc1[CX3](=[OX1])[OH,NH2]

Pentane-2,4-dione

C[CX3](=[OX1])[CX4][CX3](=[OX1])C