Extended Rule of Five and Prediction of Biological Activity of peptidic HIV-1-PR Inhibitors
Table 1.
Values of pharmacokinetic descriptors with observed biological activity ofinhibitors
| No. | | Descriptors | | o(log1/C) | | | MW | log P | HD | HA | HD+HA | Rot. Bond | | | 1 | | 541.65 | 1.79 | 6 | 11 | 17 | 19 | | 5.82 | | 2 | | 583.73 | 3.00 | 6 | 11 | 17 | 22 | | 6.03 | | 3 | | 604.75 | 3.00 | 6 | 11 | 17 | 20 | | 6.90 | | 4 | | 569.70 | 2.60 | 6 | 11 | 17 | 21 | | 6.29 | | 5 | | 555.67 | 2.13 | 6 | 11 | 17 | 20 | | 6.48 | | 6 | | 569.70 | 2.55 | 6 | 11 | 17 | 21 | | 6.59 | | 7 | | 583.73 | 2.62 | 6 | 11 | 17 | 22 | | 7.46 | | 8 | | 604.75 | 2.62 | 6 | 11 | 17 | 20 | | 8.22 | | 9 | | 597.75 | 3.02 | 6 | 11 | 17 | 23 | | 7.89 | | 10 | | 618.78 | 2.95 | 6 | 11 | 17 | 21 | | 8.52 | | 11 | | 623.79 | 3.31 | 6 | 11 | 17 | 20 | | 7.54 | | 12 | | 644.81 | 3.31 | 6 | 11 | 17 | 18 | | 8.30 | | 13 | | 617.74 | 3.19 | 6 | 11 | 17 | 20 | | 7.72 | | 14 | | 638.77 | 3.19 | 6 | 11 | 17 | 18 | | 8.52 | | 15a | | 631.77 | 3.6 | 6 | 11 | 17 | 21 | | 5.19 | | 16a | | 631.77 | 3.6 | 6 | 11 | 17 | 21 | | 5.29 | | 17 | | 618.73 | 1.88 | 6 | 12 | 18 | 20 | | 6.98 | | 18 | | 639.75 | 1.88 | 6 | 12 | 18 | 18 | | 7.72 | | 19 | | 544.69 | 5.39 | 4 | 7 | 11 | 17 | | 9.60 | | 20 | | 558.72 | 6.05 | 4 | 7 | 11 | 18 | | 8.11 | | 21 | | 574.72 | 5.16 | 5 | 7 | 12 | 19 | | 9.72 | | 22 | | 612.69 | 6.27 | 4 | 8 | 12 | 18 | | 9.59 | | 23 | | 570.73 | 5.92 | 4 | 7 | 11 | 18 | | 9.64 | | 24 | | 634.64 | 6.09 | 4 | 7 | 11 | 17 | | 9.22 | | 25 | | 558.72 | 5.34 | 4 | 9 | 13 | 18 | | 9.57 | | 26a | | 559.70 | 4.61 | 6 | 8 | 14 | 18 | | 9.51 | | 27a | | 589.69 | 5.34 | 4 | 9 | 13 | 18 | | 9.57 | | 28 | | 454.57 | 3.21 | 4 | 7 | 11 | 15 | | 5.53 | | 29a | | 560.69 | 5.1 | 5 | 8 | 13 | 18 | | 9.8 | | 30 | | 494.63 | 4.35 | 2 | 7 | 9 | 17 | | 7.56 | | 31a | | 670.59 | 6.65 | 2 | 7 | 9 | 17 | | 9.14 | | 32 | | 572.70 | 4.46 | 2 | 8 | 10 | 18 | | 8.27 | | 33 | | 545.68 | 4.08 | 2 | 7 | 9 | 17 | | 9.28 | | 34 | | 576.75 | 5.18 | 2 | 7 | 9 | 18 | | 9.60 | | 35 | | 600.80 | 7.02 | 2 | 7 | 9 | 21 | | 9.77 | | 36 | | 502.65 | 5.71 | 3 | 6 | 9 | 17 | | 6.94 | | 37 | | 494.63 | 4.24 | 3 | 7 | 10 | 17 | | 8.02 | | 38 | | 528.69 | 6.16 | 3 | 6 | 9 | 16 | | 7.47 | | 39a | | 546.71 | 5.59 | 4 | 7 | 11 | 20 | | 6.16 | | 40 | | 512.65 | 4.88 | 4 | 8 | 12 | 21 | | 6.79 | | 41a | | 586.73 | 5.66 | 3 | 8 | 11 | 18 | | 7.18 | | 42a | | 558.72 | 5.47 | 4 | 7 | 11 | 18 | | 6.67 | | 43 | | 510.67 | 4.75 | 4 | 7 | 12 | 17 | | 6.91 | | 44 | | 558.72 | 5.78 | 4 | 7 | 12 | 17 | | 9.16 | | 45a | | 560.69 | 4.98 | 4 | 8 | 12 | 17 | | 9.75 | | 46 | | 560.69 | 4.98 | 4 | 8 | 12 | 17 | | 7.39 | | 47a | | 508.70 | 5.83 | 3 | 6 | 9 | 17 | | 4.52 | | 48 | | 528.69 | 6.01 | 3 | 6 | 9 | 16 | | 6.89 | | 49 | | 522.73 | 6.24 | 3 | 6 | 9 | 18 | | 6.84 | | 50a | | 560.69 | 4.76 | 5 | 8 | 13 | 18 | | 10.00 | | 51 | | 532.68 | 5.34 | 4 | 7 | 11 | 19 | | 7.41 | a Data points not included in deriving regression equation
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a Data points not included in deriving regression equation |