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Table 2 Observed dissociation constant, pKd(exp) of the human aldose reductase (AR) inhibitors vs. their predicted values using alignment independent 3D-QSAR analysis

From: 6D-QSAR for predicting biological activity of human aldose reductase inhibitors using quasar receptor surface modeling

Compound

pKd(exp)

pKd(pred)

a1

8.18

8.19

a2

7.17

7.12

a3

6.04

6.11

a4

7.45

7.56

a5a

5.18

6.06

a6

5.55

5.45

a7

5.12

5.49

a8

7.27

7.21

a9a

6.21

5.67

a10

5.49

5.25

a11

7.49

7.42

a12a

7.40

6.74

R2

0.98

Q2(LOO)

0.88

R2Test

0.42

  1. SSX X variable explanation, SDEC standard deviation of error of calculation, SDEP standard deviation of error of prediction
  2. The acc stands for accumulative value, Validation methods used for calculation of q2 are: leave one out (LOO), leave two out (LTO) and random groups (RG)
  3. aTest set
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BMC Chemistry

ISSN: 2661-801X

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