Table 3. Programs that can be used to calculate structure-based druggability.
Name | References | Pocket search method | Druggability score | |
---|---|---|---|---|
Function | Descriptors | |||
fPocket | [92] | Geometric criteria based on distance to predetermined points | Partial least square analysis | Hydrophobicity, normalized polarity and local hydrophobicity density |
DoGSiteScorer | [100] | Geometric criteria based on 3D image enhancement techniques | Support vector machine | Depth, volume and relative number or apolar amino acids |
SiteMap | [101] | Geometric and energetic criteria on 3D grids | Weighted sum of three descriptors | Hydrophilicity, degree of enclosure, number of site points |