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. Author manuscript; available in PMC: 2010 Jul 27.
Published in final edited form as: J Chem Inf Model. 2009 Jul;49(7):1787–1796. doi: 10.1021/ci9000663

Table 6.

Interaction index and key dihedral angle which are correlated to the wild type activity.

Compd. pIC50 Dist1a Dist2a Dihedralb Indexc
17 8.82 4.533 4.825 −99.4 4.68
18 7.61 4.564 5.136 −108.1 4.85
23 8.96 4.471 4.988 −94.3 4.73
29 7.70 4.552 5.098 −98.2 4.83
30 8.34 4.545 4.833 −97.2 4.69
31 6.48 4.958 5.245 −114.3 5.10
32 8.43 4.654 4.876 −96.4 4.77
33 8.96 4.519 5.002 −93.7 4.76
38 8.74 4.449 4.974 −96.0 4.71
39 6.57 5.004 5.326 −116.6 5.17
a

In Å;

b

C2-N1-C1′-C2′, in °;

c

Index = (Dist1+Dist2)/2