Table 1 List of computational techniques supported by i Drug

Cavtiy

Detect and score potential binding sites of a protein

[8, 33]

Yes

Pocket v.2

Derive pharmacophore models based on a given receptor of complex structure

[21]

Yes

PharmMapper

Pharmacophore mapping (online web service)

[22]

Yes

SHAFTS

3D similarity calculation

[7, 23]

Yes

Cyndi

Molecular conformation generation

[38, 39]

Yes

Pybel

Python wrapper for the OpenBabel cheminformatics toolkit

[25, 26]

Yes