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第 1 期 仝建波，等: HEPT 类 HIV-1 逆转录酶衍生物的 CoMFA、CoMSIA 及 HQSAR 分析 ·61·

续表 2
CoMFA CoMSIA HQSAR CoMFA CoMSIA HQSAR
实验值 实验值
No. 预测值 No. 预测值
pEC 50 预测值 残差 残差 预测值 残差 pEC 50 预测值 残差 残差 预测值 残差
SH SH
37 7.37 7.53 –0.16 7.55 –0.18 7.43 –0.06 59 7.72 7.01 0.71 7.66 0.06 7.21 0.51
38 7.58 7.29 0.29 7.35 0.23 7.22 0.36 60 7.89 7.98 –0.09 8.01 –0.12 8.14 –0.25
39 7.85 7.40 0.45 7.89 –0.04 7.52 0.33 61* 7.99 7.32 0.67 7.46 0.53 8.12 –0.13
40 7.89 7.83 0.06 8.13 –0.24 8.04 –0.15 62 8.11 8.22 –0.11 7.78 0.33 7.81 0.30
41 7.92 7.69 0.23 7.59 0.33 7.75 0.17 63 8.24 8.48 –0.24 8.21 0.03 8.41 –0.17
42 8.09 7.42 0.67 8.39 –0.3 7.75 0.34 64 8.55 8.53 0.02 8.59 –0.04 9.00 –0.45
43 8.13 7.76 0.37 7.99 0.14 8.28 –0.15 65* 3.85 5.81 –1.96 3.36 0.49 4.86 –1.01
44 8.14 8.03 0.11 8.05 0.09 8.20 –0.06 66* 4.47 5.46 –0.99 4.95 –0.48 4.65 –0.18
45 8.23 7.54 0.69 8.37 –0.14 7.94 0.29 67* 5.00 5.48 –0.48 4.91 0.09 5.04 –0.04
46 8.30 8.65 –0.35 8.33 –0.03 8.65 –0.35 68* 5.14 5.68 –0.54 5.64 –0.50 5.07 0.07
47 8.51 8.41 0.10 8.59 –0.08 8.47 0.04 69* 5.24 5.83 –0.59 5.14 0.10 4.88 0.36
48 8.57 8.50 0.07 8.49 0.08 8.55 0.02 70* 5.44 5.84 –0.4 5.04 0.40 6.18 –0.74
49 4.35 4.31 0.04 4.50 –0.15 4.20 0.15 71* 5.59 5.93 –0.34 5.08 0.51 5.63 –0.04
50 4.89 5.30 –0.41 4.75 0.14 5.50 –0.61 72 5.69 5.81 –0.12 5.52 0.17 5.83 –0.14
51 5.00 6.19 –1.19 5.74 –0.74 5.89 –0.89 73* 5.96 5.59 0.37 5.66 0.30 6.13 –0.17
52 5.15 5.71 –0.56 5.51 –0.36 5.09 0.06 74* 6.66 6.59 0.07 6.86 –0.20 6.58 0.08
53 5.48 5.30 0.18 5.25 0.23 4.95 0.53 75* 7.04 6.39 0.65 6.96 0.08 6.48 0.56
54 5.66 5.61 0.05 6.08 –0.42 6.07 –0.41 76* 7.23 7.67 –0.44 6.92 0.31 7.36 –0.13
55 5.89 5.85 0.04 5.58 0.31 6.04 –0.15 77* 7.89 8.00 –0.11 7.82 0.07 7.57 0.32
56 6.45 7.14 –0.69 7.21 –0.76 5.94 0.51 78* 8.14 6.56 1.58 9.12 –0.98 8.85 –0.71
57 6.96 6.33 0.63 6.01 0.95 6.48 0.48 79* 8.30 8.11 0.19 7.56 0.74 8.48 –0.18
58 7.02 6.68 0.34 6.89 0.13 6.67 0.35
注：*为 test 集。

表 3 CoMFA 模型的偏最小二乘结果
Table 3 Partial least squares results of CoMFA model
Contribution
Field q 2 NC r 2 SEE F
S E
SE 0.565 4 0.892 0.461 94.150 0.586 0.414

表 4 CoMSIA 模型的偏最小二乘结果
Table 4 Partial least squares results of CoMSIA model
Contribution
Field q 2 NC r 2 SEE F
S E H D A
S 0.456 5 0.782 0.659 40.207 – – – – –
E –0.02 3 0.478 1.002 17.692 – – – – –
H 0.580 5 0.929 0.387 86.506 – – – – –
D 0.050 2 0.271 1.174 10.959 – – – – –
A 0.154 2 0.359 1.101 16.512 – – – – –
SE 0.198 3 0.588 0.891 27.544 0.312 0.688 – – –
SH 0.636 6 0.953 0.318 117.146 0.387 – 0.613 – –
SD 0.436 6 0.809 0.622 38.943 0.535 – – 0.465 –
SA 0.280 3 0.589 0.889 27.685 0.421 – – – 0.579
EH 0.522 7 0.900 0.460 59.396 – 0.452 0.548 – –
ED 0.066 3 0.407 1.068 13.299 – 0.511 – 0.489 –
EA 0.138 3 0.468 1.012 16.997 – 0.443 – – 0.557