Table 1.
List of computational techniques supported by i Drug
| Name | Method | Refs | Free for academia |
|---|---|---|---|
| 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 |