Name | C-Docker energya | –C-Docker interaction energya | Initial potential energya | Initial RMS gradient | Electrostatic energya | Potential energya | VDW energya | RMS gradient |
---|---|---|---|---|---|---|---|---|
Molecule_8 | −78.7003 | 4.96727 | −74.2658 | 16.3263 | −199.774 | −155.629 | 3.78158 | 0.09694 |
Molecule_54 | −46.1094 | 3.80434 | 9.73689 | 40.9916 | −161.106 | −129.460 | 5.45173 | 0.09737 |
Molecule_23 | −45.4158 | 1.08668 | −2.98987 | 44.0659 | −177.976 | −139.880 | 5.17214 | 0.09761 |
Molecule_6 | −40.1233 | 1.50834 | 339.920 | 91.3010 | −131.124 | −106.360 | 1.62197 | 0.09667 |
Molecule_14 | −38.0308 | 9.72515 | −93.3437 | 6.78104 | −128.448 | −98.3557 | 2.48238 | 0.08123 |
Molecule_50 | −32.9449 | −3.8949 | 25.7593 | 47.7124 | −133.414 | −112.472 | −0.05903 | 0.08110 |
Molecule_25 | −29.4798 | 14.5849 | 14.0717 | 43.5888 | −142.506 | −118.107 | 1.45489 | 0.07719 |
Molecule_51 | −28.5191 | 0.90861 | 32.0508 | 46.2969 | −130.255 | −100.616 | 2.08610 | 0.08137 |
Molecule_24 | −28.4505 | 16.3299 | 534.240 | 568.860 | −140.619 | −104.274 | 3.04089 | 0.09149 |
Molecule_11 | −26.1386 | 6.71301 | 61.7373 | 44.7827 | −151.439 | −136.499 | −1.89433 | 0.09066 |
Molecule_10 | −23.4787 | 21.0787 | 71.8921 | 63.5300 | −157.857 | −126.759 | 6.24669 | 0.09716 |
Molecule_20 | −21.3714 | 17.7833 | −17.3987 | 40.1040 | −120.253 | −99.3152 | 4.00568 | 0.09156 |
Molecule_21 | −20.4346 | 21.4014 | −55.1410 | 4.32287 | −79.2812 | −58.7042 | 1.69521 | 0.08615 |
Molecule_57 | −15.0159 | 13.1286 | 28.7444 | 53.0095 | −162.501 | −128.173 | 8.40306 | 0.09806 |
Molecule_58 | −12.0458 | 3.82902 | −56.6613 | 20.5821 | −152.031 | −129.655 | 3.88633 | 0.09311 |
Molecule_7 | −5.28412 | 22.9306 | 55,568.4 | 75,666.6 | −150.99 | −121.105 | 1.02490 | 0.09610 |
Molecule_67 | −3.39829 | 11.7573 | 26.7832 | 42.2915 | −123.539 | −103.737 | 2.94580 | 0.09285 |
Molecule_59 | −1.19358 | 14.2210 | −89.0706 | 14.9038 | −132.811 | −104.716 | 3.23357 | 0.08664 |
Molecule_13 | 0.274143 | 19.9477 | 73.5331 | 48.1590 | −130.355 | −111.012 | 0.14158 | 0.09153 |
Molecule_17 | 0.957257 | 13.0669 | −13.8560 | 6.29743 | −42.2671 | −25.9434 | −1.71694 | 0.08943 |
Molecule_15 | 0.961175 | 18.3100 | −37.7612 | 6.14656 | −75.5862 | −50.066 | 3.31430 | 0.08757 |
Molecule_102 | 4.763580 | 38.6705 | −1.47768 | 6.52181 | −20.0264 | −13.5243 | −6.95490 | 0.08871 |
Molecule_52 | 7.997040 | 16.8484 | 487.293 | 105.229 | −155.493 | −119.589 | −0.16776 | 0.09978 |
Molecule_26 | 8.272020 | 21.8179 | 42.0749 | 38.5993 | −138.631 | −94.2976 | 2.46568 | 0.08678 |
Molecule_146 | 8.494660 | 38.3012 | 13.8468 | 6.52572 | −12.4255 | −7.32723 | −7.01223 | 0.09203 |
Molecule_103 | 9.218700 | 41.1444 | −0.67757 | 6.08668 | −21.515 | −13.0472 | −4.12813 | 0.09382 |
Molecule_12 | 9.37307 | 23.8593 | 599.169 | 124.448 | −133.207 | −95.3196 | −0.06212 | 0.09771 |
Molecule_99 | 10.0093 | 38.4689 | 10.9431 | 4.96463 | −5.95502 | 0.97673 | −4.40147 | 0.09965 |
Molecule_154 | 10.8974 | 42.4735 | 10.9119 | 7.15111 | −16.5170 | −5.14193 | −5.71648 | 0.86146 |
Molecule_9 | 11.5098 | 24.9470 | 65.3320 | 46.7416 | −120.920 | −71.2045 | 2.39190 | 0.09569 |
Molecule_113 | 12.1402 | 41.6382 | 28,289.50 | 39,402.2 | −136.929 | −83.7555 | 2.70303 | 0.09185 |
Molecule_60 | 12.5198 | 19.1621 | −13.2592 | 6.10851 | −41.6039 | −25.2553 | −0.89500 | 0.08769 |
Molecule_115 | 12.5673 | 46.3928 | −11.8405 | 6.12586 | −44.0638 | −23.2031 | 1.68847 | 0.09377 |
Molecule_141 | 12.8093 | 32.4320 | −5.41508 | 4.20617 | −29.7202 | −17.6498 | −0.35700 | 0.09705 |
Molecule_117 | 17.0983 | 38.6338 | 2021.79 | 2299.10 | 59.3405 | 96.7284 | 3.50862 | 0.09529 |
Celecoxib | 17.33395 | 33.9253 | 13.8933 | 42.5446 | −139.661 | −117.986 | 6.21732 | 0.09936 |
Molecule_142 | 17.3898 | 38.1553 | −79.2244 | 15.0265 | −128.565 | −93.4084 | 2.66973 | 0.09101 |
Molecule_100 | 17.9025 | 29.9299 | 6222.05 | 6373.98 | −160.241 | −112.801 | 1.91017 | 0.08234 |
Molecule_105 | 17.9411 | 39.9044 | 3.14311 | 5.19254 | −19.9248 | −12.5248 | −3.32516 | 0.09908 |
Molecule_110 | 18.7239 | 44.9821 | 6.43866 | 5.82078 | −15.4753 | −6.75722 | −1.88785 | 0.09904 |
Molecule_107 | 20.4115 | 36.5229 | 18.9587 | 5.76753 | −11.5264 | 0.057840 | −2.43628 | 0.09055 |
Molecule_98 | 20.7154 | 30.5548 | −1.67995 | 5.36936 | −21.3184 | −9.82350 | −1.23215 | 0.09869 |
Molecule_104 | 23.4169 | 41.1073 | 6.86145 | 4.83158 | −23.4274 | −2.71648 | −5.74037 | 0.0969 |
Molecule_114 | 24.2130 | 49.8248 | 5.38092 | 5.21023 | −12.5330 | −4.10493 | −4.12701 | 0.08961 |
Molecule_101 | 24.4073 | 38.7888 | 9.88176 | 16.3253 | −17.7871 | −5.53674 | −3.82927 | 0.08234 |
Molecule_143 | 25.1057 | 38.8955 | 4.73240 | 5.43985 | −23.7807 | −9.70408 | −2.10607 | 0.08908 |
Molecule_159 | 25.8484 | 38.2027 | 6.37157 | 5.98037 | −34.4232 | −3.90721 | −5.13228 | 0.09613 |
Molecule_122 | 26.6459 | 39.9598 | 2.21425 | 6.49133 | −34.9642 | −14.2581 | −6.04252 | 0.08389 |
Molecule_111 | 29.4514 | 42.7783 | 38.9483 | 46.4718 | −127.864 | −82.6885 | 3.20745 | 0.08620 |
Molecule_118 | 30.2871 | 43.3848 | 13.8351 | 7.06563 | −23.0209 | −1.49548 | −7.16945 | 0.08975 |
Molecule_144 | 31.0438 | 41.6663 | 16.4609 | 6.42745 | −18.8412 | 4.78885 | −6.92729 | 0.09901 |
Molecule_150 | 34.7730 | 46.4684 | 36.3206 | 7.23252 | −7.94199 | 11.2902 | −2.19893 | 0.08886 |
Molecule_112 | 35.1376 | 46.2887 | 8.39953 | 6.33198 | −33.0042 | −4.69838 | −5.58198 | 0.09233 |
Molecule_151 | 35.3649 | 45.4588 | 33.7593 | 7.10073 | −14.0113 | 18.3148 | −3.51091 | 0.08832 |
Molecule_152 | 41.9392 | 45.3560 | 90.9266 | 30.9076 | −12.7073 | 16.6751 | −3.82475 | 0.09296 |