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Файл:Ординатура / Хирургия / Библиотека им академика М.И. Перельмана / Книга_5587_Библиотеки_им_академика_М_И_Перельмана.pdf
Table 1. Continued
Evolution of Multivariate Image Analysis in QSAR
Compound R
1
R
2
R
3
X Exp. Pic
10 H H S 6.77
11 H H S 6.70
a
12
H S 6.70
50
13 H H S 6.66
14 H S 6.64
continued on following page
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Evolution of Multivariate Image Analysis in QSAR
Table 1. Continued
Compound R
1
R
2
R
3
X Exp. Pic
15 H H S 6.52
16
H H S 6.49
17 H H S 6.34
18 H H S 6.32
50
a
19
H H S 3.25
20 S 3.00
continued on following page
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97
Table 1. Continued
Evolution of Multivariate Image Analysis in QSAR
Compound R
1
R
2
R
3
X Exp. Pic
21 H H S 5.89
22 H (CH2)5CH
a
23
H S 5.80
3
S 5.85
50
24 S 5.77
25 H H S 5.72
continued on following page
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Evolution of Multivariate Image Analysis in QSAR
Table 1. Continued
Compound R
1
R
2
R
3
X Exp. Pic
26 H H S 5.55
a
27
H H S 5.42
28 H H S 5.41
29 H H S 5.00
50
30 H (CH3)
a
31
CH
2
3
S 5.00
S 5.00
continued on following page
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Table 1. Continued
Evolution of Multivariate Image Analysis in QSAR
Compound R
1
32 (CH3)
R
2
R
3
2
X Exp. Pic
S 5.00
33 H H O 5.00
34 H H O 5.00
50
35 H H O 5.00
a
36
H H O 5.00
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continued on following page
Evolution of Multivariate Image Analysis in QSAR
Table 1. Continued
Compound R
1
R
2
R
3
X Exp. Pic
37 H S 5.00
38 H H O 5.00
39 H H S 5.00
50
40 H H S 5.00
41 H S 7.22
continued on following page
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Table 1. Continued
Evolution of Multivariate Image Analysis in QSAR
Compound R
a
42
1
R
2
R
3
H S 7.10
X Exp. Pic
43 H H S 7.00
44 H S 6.57
50
45 H H S 6.55
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continued on following page
Evolution of Multivariate Image Analysis in QSAR
Table 1. Continued
Compound R
a
46
1
R
2
R
3
X Exp. Pic
H H S 6.55
47 H H S 6.25
48 H H S 5.55
49 H H S 5.15
50
a
50
H H S 5.00
51 H CH
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3
S 5.00
continued on following page
103
Table 1. Continued
Evolution of Multivariate Image Analysis in QSAR
Compound R
1
52 H CH2CH
R
2
R
3
3
X Exp. Pic
S 5.00
53 H H O 5.00
50
a
Test set compounds.
Figure 6. Plot of number of latent variables vs. RMSECV for the traditional MIA-QSAR model
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Evolution of Multivariate Image Analysis in QSAR
Table 2. Statistical results for the QSAR models obtained for the series of antitrypanosomal compounds
Parameter Traditional MIA-QSAR Aug-MIA-QSAR Aug-MIA-QSAR
color
Latent variables 9 9 9
2
r
0.967 0.966 0.966
RMSEC 0.162 0.166 0.164
2
q
0.624 0.763 0.756
RMSECV 0.563 0.443 0.452
2
r
test
0.569 0.654 0.714
RMSEP 0.579 0.512 0.480
2
r
m
2
b
r
y-random
c
2
r
P
a
Aug-MIA-QSAR
refers to the model in which colors are proportional to the electronegativities. b Mean of 10 repetitions.
color
0.382 0.481 0.594
0.736 0.702 0.696
0.473 0.504 0.511
Figure 7. Plot of experimental vs. fitted and predicted pIC50 for the series of thiosemicarbazones and
semicarbazones, according to the traditional MIA-QSAR method
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