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. Author manuscript; available in PMC: 2010 Jul 23.
Published in final edited form as: J Med Chem. 2009 Jul 23;52(14):4210–4220. doi: 10.1021/jm8013772

Table 4.

The predictions of inhibition efficacy (pIC50) for seven confirmed screening hits using three QSAR methods. The experimentally measured activities are also listed.

Structure Compd. ID PubChem CID kNN QSAR ALL QSAR PLS QSAR Exp.
graphic file with name nihms125694t1.jpg GGTI-DU.En1 2118978 5.31 3.37 5.56 5.56
graphic file with name nihms125694t2.jpg GGTI-DU.En2 3455185 5.57 3.69 4.60 5.56
graphic file with name nihms125694t3.jpg GGTI-DU.As1 3180720 5.67 4.07 7.04 4.19
graphic file with name nihms125694t4.jpg GGTI-DU.As2 3180738 5.55 3.37 5.14 5.56
graphic file with name nihms125694t5.jpg GGTI-DU.Sig1 3311883 5.64 3.85 6.46 4.02
graphic file with name nihms125694t6.jpg GGTI-DU.Sig2 4277701 5.80 4.63 5.16 4.43
graphic file with name nihms125694t7.jpg GGTI-DU.Sig3 5143450 5.65 3.78 4.75 3.84
R2 0.45 0.35 0.17