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. Author manuscript; available in PMC: 2016 Aug 26.
Published in final edited form as: Comput Biol Chem. 2007 Oct 24;32(2):88–101. doi: 10.1016/j.compbiolchem.2007.10.003

Table 1.

The list of descriptors applied in this study

No. AA TOX LUMO nOHt nHDon logP nNH2 nCO HLgap IBEG
01 4.36 3.87 2.55 1 3 0.48 0 0 11.72 0
02 4.38 3.52 1.17 1 2 0.61 0 0 10.07 0
03 5.2 4.36 −0.32 1 2 1.76 0 0 8.59 1
04 5.46 4.16 −0.28 1 1 1.89 0 0 8.62 1
05 6.05 4.45 −0.34 1 1 1.89 0 0 8.53 1
06 6.45 - −0.56 1 2 −1.03 0 0 8.21 1
07 5.7 4.01 −0.32 1 1 1.17 0 0 8.67 1
08 5.3 4.31 −0.36 1 2 1.04 0 0 8.67 1
09 6.3 4.32 −0.31 1 1 1.32 0 0 8.47 1
10 5.85 4.58 −0.23 0 0 1.44 0 0 8.53 1
11 4 3.19 2.12 1 2 −0.97 0 0 11.48 0
12 4.3 2.91 2.16 2 3 −1.75 0 0 11.36 0
13 4.16 3.5 2.12 2 3 −1.68 0 0 11.48 0
14 4.27 2.98 2.54 3 4 −1.47 0 0 11.63 0
15 4.28 3.34 2.44 3 3 −1.12 0 0 11.24 0
16 4.36 3.32 2.43 3 4 −1.40 0 0 11.66 0
17 4.62 3.58 1.24 0 0 −0.73 0 0 10.08 0
18 7.07 5.0 −0.54 2 3 −1.73 0 0 8.33 1
19 7.04 4.87 −0.09 2 3 −1.56 1 0 8.48 1
20 5.52 4.42 −0.65 0 1 −1.47 0 0 8.35 1
21 4.97 3.47 −0.51 0 1 −1.18 0 0 8.25 1
22 7.42 4.53 −0.13 3 4 −2.44 1 0 8.47 1
23 7.07 4.99 −0.53 3 4 −2.51 0 0 8.08 1
24 6.36 - −0.55 2 3 −1.8 0 0 8.05 1
25 6.93 4.6 −0.58 3 4 −2.65 0 0 8.29 1
26 4.07 3.68 2.71 2 2 −0.88 0 0 11.29 0
27 5.94 4.51 −0.11 2 2 0.12 0 0 8.50 1
28 5.49 4.2 −0.12 2 3 −0.16 0 0 8.93 1
29 4.5 3.62 2.11 0 1 −0.41 0 0 10.90 0
30 4.7 4.0 2.29 0 0 0.28 0 0 11.00 0
31 4.26 3.3 2.02 1 2 −0.45 0 0 10.79 0
32 4.7 3.57 1.22 1 1 −0.41 0 0 9.97 0
33 5.46 4.11 −0.27 0 0 0.87 0 0 8.58 1
34 5.92 4.55 −0.20 1 1 0.74 0 0 8.64 1
35 5.86 3.43 −0.18 1 1 0.59 0 0 8.78 1
36 4.36 3.59 2.65 2 3 −1.16 0 0 11.27 0
37 4.18 3.29 2.48 3 4 −1.29 0 0 11.08 0
38 3.92 3.4 2.39 2 5 −2.60 0 0 11.24 0
39 5.14 3.71 −0.26 0 0 −0.81 0 0 8.47 1
40 4.29 3.37 0.45 1 1 1.16 0 1 9.73 0
41 4.5 3.34 1.10 1 2 0.63 0 0 10.08 0
42 4.93 3.38 1.13 1 1 0.75 0 0 10.27 0
43 7.15 5.0 −0.38 1 1 1.90 0 0 8.71 1
44 6.84 4.48 −0.27 1 1 0.17 0 0 8.78 0
45 7.02 4.94 −0.38 1 1 0.91 0 0 8.71 1
46 5.44 4.12 −0.39 1 1 −0.08 0 0 8.68 1
47 5.45 3.93 0.04 1 1 1.84 0 0 9.08 1
48 6.44 4.3 −1.25 1 1 1.02 0 0 7.98 1
49 4.7 3.4 0.64 0 2 1.99 0 1 9.77 0
50 4.47 3.47 0.98 0 2 2.31 0 1 10.04 0
51 4.56 3.61 0.89 0 3 1.62 0 0 9.87 0
52 4.65 3.64 0.85 0 3 1.62 0 0 9.89 0
53 4.63 3.47 0.58 0 1 2.43 0 1 9.82 0
54 4.42 3.42 0.50 0 1 2.12 0 1 9.24 0
55 4.39 3.53 0.42 0 0 2.25 0 1 9.27 0
56 4.42 3.6 0.64 0 2 1.75 0 0 9.70 0
57 4.42 3.6 0.74 0 2 1.75 0 0 9.34 0
58 4.23 3.63 0.68 0 2 2.78 0 0 9.28 0
59 4.34 3.83 0.74 0 2 3.17 0 0 9.34 0
60 6.28 4.19 0.01 0 2 2.90 0 0 8.59 1
61 5.75 4.05 −0.20 0 1 3.27 0 1 8.53 1
62 4.53 3.58 −0.56 0 0 5.46 0 0 8.09 1
63 4.36 3.35 2.83 1 3 1.52 0 0 11.539 0
64 4.36 3.93 2.22 1 1 2.90 0 0 10.87 0
65 4.37 3.35 0.72 0 0 2.51 0 1 9.30 0