Background: Bioactivity Profiles
Weighting schemes to score and rank molecules according to their likelihood of exhibiting activity
Based on easy-to-calculate properties
- generalised substructural features (eg HBDs, HBAs, AR, RB, ...)
- physicochemical properties (eg MW, ClogP, ...)
Good discrimination achieved
- drug/non-drug
- therapeutic classes
(Gillet et al. JCICS 1998, 38, 165)