Research Article
In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches
Table 3
The hit values of compounds in the training set mapping to hypotheses 03, 04, 07, and 08.
| Comp. | Hypo-03 | Hypo-04 | Hypo-07 | Hypo-08 |
| 1 | 3.208 | 3.265 | 3.288 | 3.156 | 2 | 3.165 | 3.303 | 3.061 | 3.880 | 3 | 3.665 | 3.390 | 3.502 | 3.775 | 4 | 3.980 | 3.980 | 4.000 | 3.887 | 5 | 3.999 | 3.999 | 3.988 | 3.784 | 6 | 3.749 | 3.660 | 3.605 | 3.583 | 7 | 3.210 | 3.408 | 3.362 | 3.528 | 8 | 2.992 | 2.980 | 2.997 | 3.029 | 9 | 2.990 | 2.994 | 2.977 | 3.648 | 10 | 3.578 | 3.369 | 3.661 | 3.078 | 11 | 2.669 | 2.776 | 2.780 | 2.865 | 12 | 2.658 | 2.7281 | 2.764 | 2.830 | 13 | 2.436 | 2.750 | 2.825 | 3.146 | 14 | 2.889 | 3.161 | 2.898 | 2.255 | 15 | 3.189 | 3.086 | 3.428 | 3.999 | 16 | 3.086 | 3.133 | 3.444 | 3.262 | 17 | 3.160 | 3.031 | 3.338 | 3.475 | 18 | 3.115 | 3.032 | 3.277 | 3.652 | 19 | 3.100 | 3.099 | 3.261 | 3.745 | 20 | 3.868 | 3.796 | 3.771 | 2.998 | 21 | 3.613 | 3.239 | 3.343 | 3.307 | 22 | 2.987 | 3.046 | 3.096 | 2.914 |
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