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Table 4 Example HDAC inhibitors and their metal binder groups mapped by DK

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

HDAC inhibitors

DK mapped

Chemical name

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

n-(2-aminophenyl)acetamide

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

Hydroxylamide aliphatic

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

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

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

3-hydroxy-4H-pyran-4-one benzene-1,2-diol

hydroxil groups