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Table 5 Experimental, predicted bioactivity, residual and residual standardized of BBR analogues

From: QSAR studies of BBR analogues against coxsackievirus B1

Name R Experimental Bioactivity (pIC50) Predicted Bioactivity (pIC50) Residual Residual Standardized
1 O(CH2)3NHCOOC(CH3)3 5.644 5.638663  − 0.00534  − 0.05019
2* O(CH2)5NHCOOC(CH3)3 5.4225 5.318554  − 0.10395  − 0.50613
3 (O(CH2)2)2NHCOOC(CH3)3 5.2628 5.170948  − 0.09185  − 0.86368
5 O(CH2)3NH2·HCl 4.9066 5.132991 0.226391 2.128732
6 O(CH2)5NH2·HCl 4.8665 5.01192 0.14542 1.367365
7 (O(CH2)2)2NH2·HCl 5.1918 5.051543  − 0.14026  − 1.31882
8* (O(CH2)2)3NH2·HCl 5.2984 5.34893 0.05053 0.391335
9 O(CH2)3NHCOOC(CH3)3 5.5058 5.475153  − 0.03065  − 0.28817
10 O(CH2)5NHCOOC(CH3)3 5.5918 5.607187 0.015387 0.144679
11 (O(CH2)2)2NHCOOC(CH3)3 4.8665 4.750709  − 0.11579  − 1.08877
12* (O(CH2)2)3NHCOOC(CH3)3 5.2097 5.132467  − 0.07723  − 0.35094
13 O(CH2)3NH2·HCl 4.983 5.060707 0.077707 0.730668
14 O(CH2)5NH2·HCl 5.2182 5.136946  − 0.08125  − 0.76403
15* (O(CH2)2)2NH2·HCl 5.3019 5.092574  − 0.20933  − 1.11837
16* (O(CH2)2)3NH2·HCl 5.0353 4.919308  − 0.11599  − 0.57612
17 O(CH2)3NHCOOC(CH3)3 4.6799 4.74184 0.06194 0.582418
18 O(CH2)5NHCOOC(CH3)3 4.9626 4.93963  − 0.02297  − 0.21598
20 (O(CH2)2)3NHCOOC(CH3)3 4.3925 4.398617 0.006117 0.05752
21 O(CH2)3NH2·HCl 5.0353 5.003284  − 0.03202  − 0.30105
22 O(CH2)5NH2·HCl 4.9066 5.004039 0.097439 0.916206
23* (O(CH2)2)2NH2·HCl 4.5406 4.861289 0.320689 1.960902
24 (O(CH2)2)3NH2·HCl 4.8268 4.898555 0.071755 0.674702
25 O(CH2)3NH2·HCl 5.1681 4.98607  − 0.18203  − 1.71161
28* (O(CH2)2)3NH2·HCl 5.1662 5.18368 0.01748 0.199323
  1. *Denote data used as test set