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. 2005 Jun;49(6):2307–2313. doi: 10.1128/AAC.49.6.2307-2313.2005

TABLE 2.

QSAR analysis, best correlations, and used descriptors of the regression analysis

Antimicrobial activity r2 F value r2 (cv) Descriptors
All compounds
    Log(1/MICE. coli) 0.70 8.23 0.28 Kier flexibility, NNmin
    Log(1/MICS. aureus) 0.69 7.84 0.33 Avg structural information content (order 2), relative no. of rings
    Log(1/ENC50) 0.72 8.81 0.36 Avg information content (order 1), no. of O atoms
Only compounds 1-7
    Log(1/MICE. coli) 0.93 26.5 0.78 NNmin, ZX shadow
    Log(1/MICS. aureus) 0.96 50.0 0.92 Avg information content (order 2), ZX shadow/ZX rectangle
    Log(1/ENC50) 0.98 88.6 0.92 YZ shadow/YZ rectangle, Balaban index