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)

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