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Table 1 Results of the top 10 pharmacophore hypotheses generated by the HypoGen algorithm

From: Potent bace-1 inhibitor design using pharmacophore modeling, in silico screening and molecular docking studies

Hypothesis Total cost Cost differencea RMSD Corr. (r) Featuresb Test set correlation coefficient
Hypo 1 81.24 121.98 0.804 0.977 HBD, PI, RA, HY, HY 0.917
Hypo 2 81.44 121.78 0.813 0.976 HBD, PI, RA, HY, HY 0.902
Hypo 3 81.80 121.42 0.836 0.975 HBD, PI, RA, HY, HY 0.882
Hypo 4 82.13 121.09 0.852 0.974 HBD, PI, RA, HY, HY 0.861
Hypo 5 83.00 120.22 0.907 0.971 HBD, PI, RA, HY, HY 0.899
Hypo 6 85.49 117.73 1.035 0.962 HBD, PI, RA, HY, HY 0.901
Hypo 7 86.57 116.65 1.082 0.959 HBD, PI, RA, HY, HY 0.872
Hypo 8 86.75 116.47 1.085 0.958 HBD, PI, RA, HY 0.859
Hypo 9 86.87 116.35 1.098 0.957 HBD, PI, RA, HY, HY 0.862
Hypo 10 87.53 115.9 1.111 0.956 HBD, PI, RA, HY, HY 0.875
  1. Null cost = 203.22; fixed cost = 74.77; configuration cost = 15.59.
  2. aCost difference = null cost – total cost.
  3. bHBD, hydrogen-bond donor; PI, positive ionizable; RA, ring aromatic; HY, hydrophobic.
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BMC Bioinformatics

ISSN: 1471-2105

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