Table 1 Summary information about datasets used in this work

Denotation

DTP_small

CCD_gen

PUB_pept

Source database

DTP NCI

wwPDB CCD

PubChem

Number of molecules

1,956

4,443

60

Number of atoms

62,977

204,760

2,636

Atomic types (elements and bond orders)

H/1, C/1, C/2, N/1, N/2, O/1, O/2, S/1

H/1, C/1, C/2, C/3,

N/1, N/2, N/3, O/1, O/2,

F/1, P/2, S/1, S/2, Cl/1, Br/1

H/1, C/1, C/2, N/1, N/2, O/1, O/2, S/1

Size of molecules (number of atoms)

6-176

3-305

20-70

The main type of molecules

Organic molecules (drug-like)

Organic molecules (ligands)

Di- and tripeptides

Source of 3D structures

Generated by CORINA

From PubChem (generated by OEOmega)

Reference to publication

[34, 37]

[34]

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