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Table 1 List of computational techniques supported by i Drug
From: iDrug: a web-accessible and interactive drug discovery and design platform
| 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 |
