Table 2. Scoring Parameters of Pharmacophore Hypotheses for BCR-ABL, ABCG2, and P-gp Inhibitory Data.
hypothesis | survival score | inactive score | survival inactive score | site score | vector score | volume score | selectivity | number of derivatives matched the hypothesis | activity of the reference ligand |
---|---|---|---|---|---|---|---|---|---|
BCR-ABL AADDRRR.2187 | 3.883 | 2.196 | 1.687 | 0.99 | 1.0 | 0.89 | 2.816 | 5 | 2.08 |
P-gp AADDRRR.990 | 3.955 | 2.28 | 1.669 | 1.0 | 1.0 | 0.95 | 2.708 | 4 | –0.225 |
ABCG2 ADHRRR.12 | 3.558 | 2.196 | 1.356 | 0.84 | 0.96 | 0.76 | 2.487 | 7 | 0.125 |