Beruflich Dokumente
Kultur Dokumente
[Info: 15:50:00.201] Source Ligand was randomized. This will destroy its origina
l orientation.
[Debug: 15:50:00.201] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 15:50:00.201] Reading bias file: C:/Program Files (x86)/Molegro/MVD/bin/.
./Misc/Data/sp2sp2a.csv
[Info: 15:50:00.201] Reading 626 values.
[Info: 15:50:00.201] Reading bias file: C:/Program Files (x86)/Molegro/MVD/bin/.
./Misc/Data/sp2sp3a.csv
[Info: 15:50:00.232] Reading 2378 values.
[Info: 15:50:00.232] Reading bias file: C:/Program Files (x86)/Molegro/MVD/bin/.
./Misc/Data/sp3sp3a.csv
[Info: 15:50:00.247] Reading 1868 values.
[Info: 15:50:00.247] We are docking from the current active ligand: SAM_328 [A]
[Debug: 15:50:00.247] Created MoleculeGrid from molecules @ 21162800
[Debug: 15:50:00.247] Registered energy-grid at 21162800
[Info: 15:50:00.247] Started creating grid: Radius: 20, Resolution: 0.3, Points
per side: 133, Total points: 2352637, Layers: 5, Mem: 89.75.
[Info: 15:50:07.361] Created grid with 2352637 points, 2606 atoms, 139490891 ent
ries written.
[Debug: 15:50:07.377] Testing energy grid on input (rotated) ligand. Energy:323.
621
[Info: 15:50:07.377] Cavity information found in workspace.
[Info: 15:50:07.377] No cavity grid found. Creating new.
[Debug: 15:50:07.377] Creating MoleculeGrid from project @ 49510184
[Debug: 15:50:07.377] MoleculeGrid from Project: spacing: 0.8, radius: 41.8766,
indices: 1157625, layers: 1 (105,105,105)
[Debug: 15:50:07.377] Adding cavities (2) to molecule grid
[Info: 15:50:07.377] After restricting cavities to search space region, 424 cavi
ty points are presents, 121 cavity points were discarded
[Info: 15:50:07.392] Started Measuring: Ligand SAM_328 [A]: run 1 out of 10.
[Info: 15:50:07.455] Found 2 automorphism(s) for SAM_328 [A]
[Info: 15:50:07.564] Turning off construction of new poses. (iteration: 6)
[Info: 15:50:08.250] Iteration: 10. Lowest Energy: -139.627. RMSD: 12.3084
[Info: 15:50:08.469] Iteration: 20. Lowest Energy: -140.345. RMSD: 12.2549
[Info: 15:50:08.671] Iteration: 30. Lowest Energy: -145.594. RMSD: 11.802
[Info: 15:50:09.280] Iteration: 60. Lowest Energy: -146.374. RMSD: 11.8133
[Info: 15:50:09.498] Iteration: 70. Lowest Energy: -146.928. RMSD: 11.8098
[Info: 15:50:09.701] Iteration: 80. Lowest Energy: -147.075. RMSD: 11.771
[Info: 15:50:10.107] Iteration: 100. Lowest Energy: -147.916. RMSD: 12.3999
[Info: 15:50:10.528] Iteration: 120. Lowest Energy: -148.249. RMSD: 11.7442
[Info: 15:50:10.731] Iteration: 130. Lowest Energy: -148.318. RMSD: 11.748
[Info: 15:50:10.933] Iteration: 140. Lowest Energy: -149.118. RMSD: 12.4183
[Info: 15:50:11.136] Iteration: 150. Lowest Energy: -149.317. RMSD: 12.4109
[Info: 15:50:11.323] Iteration: 160. Lowest Energy: -149.485. RMSD: 12.4206
[Info: 15:50:11.511] Iteration: 170. Lowest Energy: -149.5. RMSD: 12.4122
[Info: 15:50:11.713] Iteration: 180. Lowest Energy: -149.503. RMSD: 12.4124
[Info: 15:50:11.901] Iteration: 190. Lowest Energy: -149.512. RMSD: 12.4151
[Info: 15:50:12.088] Iteration: 200. Lowest Energy: -149.517. RMSD: 12.4166
[Info: 15:50:12.244] Iteration: 210. Lowest Energy: -149.52. RMSD: 12.416
[Info: 15:50:12.431] Iteration: 220. Lowest Energy: -149.522. RMSD: 12.4156
[Info: 15:50:12.603] Iteration: 230. Lowest Energy: -149.812. RMSD: 11.7177
[Info: 15:50:12.915] Iteration: 250. Lowest Energy: -150.014. RMSD: 11.7213
[Info: 15:50:13.180] Iteration: 260. Lowest Energy: -150.023. RMSD: 11.7201
[Info: 15:50:13.367] Iteration: 270. Lowest Energy: -150.03. RMSD: 11.7227
[Info: 15:50:13.710] Iteration: 290. Lowest Energy: -150.077. RMSD: 11.7313
[Info: 15:50:13.897] Iteration: 300. Lowest Energy: -150.168. RMSD: 11.7371
[Info: 15:50:14.303] Iteration: 330. Lowest Energy: -150.196. RMSD: 11.7437
[Info: 15:50:14.475] Iteration: 340. Lowest Energy: -150.275. RMSD: 11.7483
[Info: 15:50:14.865] Iteration: 370. Lowest Energy: -150.281. RMSD: 11.753
[Info: 15:50:15.364] Iteration: 410. Lowest Energy: -150.302. RMSD: 11.7527
./Misc/Data/sp3sp3a.csv
[Info: 15:50:50.901] Reading 1868 values.
[Info: 15:50:50.901] We are docking from the current active ligand: SAM_328 [A]
[Debug: 15:50:50.901] Testing energy grid on input (rotated) ligand. Energy:229.
519
[Info: 15:50:50.901] Cavity information found in workspace.
[Info: 15:50:50.901] Shared cavity grid found. Reusing it.
[Info: 15:50:50.901] Started Measuring: Ligand SAM_328 [A]: run 5 out of 10.
[Info: 15:50:51.057] Turning off construction of new poses. (iteration: 6)
[Info: 15:50:51.556] Iteration: 10. Lowest Energy: -147.933. RMSD: 9.96334
[Info: 15:50:52.554] Iteration: 60. Lowest Energy: -148.621. RMSD: 9.93712
[Info: 15:50:52.944] Iteration: 80. Lowest Energy: -149.666. RMSD: 11.4861
[Info: 15:50:53.537] Iteration: 110. Lowest Energy: -154.078. RMSD: 11.4082
[Info: 15:50:53.724] Iteration: 120. Lowest Energy: -154.706. RMSD: 11.4418
[Info: 15:50:54.317] Iteration: 150. Lowest Energy: -155.361. RMSD: 11.45
[Info: 15:50:54.723] Iteration: 170. Lowest Energy: -155.467. RMSD: 11.4539
[Info: 15:50:55.503] Iteration: 210. Lowest Energy: -156.754. RMSD: 11.5025
[Info: 15:50:55.705] Iteration: 220. Lowest Energy: -157.244. RMSD: 11.6079
[Info: 15:50:55.908] Iteration: 230. Lowest Energy: -157.357. RMSD: 11.5193
[Info: 15:50:56.095] Iteration: 240. Lowest Energy: -157.387. RMSD: 11.5192
[Info: 15:50:56.517] Iteration: 260. Lowest Energy: -157.465. RMSD: 11.5555
[Info: 15:50:56.719] Iteration: 270. Lowest Energy: -157.497. RMSD: 11.5459
[Info: 15:50:56.907] Iteration: 280. Lowest Energy: -157.502. RMSD: 11.5993
[Info: 15:50:57.094] Iteration: 290. Lowest Energy: -157.51. RMSD: 11.5556
[Info: 15:50:57.437] Iteration: 310. Lowest Energy: -157.518. RMSD: 11.5474
[Info: 15:50:57.609] Iteration: 320. Lowest Energy: -157.527. RMSD: 11.6025
[Info: 15:50:57.765] Iteration: 330. Lowest Energy: -157.544. RMSD: 11.6034
[Info: 15:50:57.905] Iteration: 340. Lowest Energy: -157.567. RMSD: 11.5347
[Info: 15:50:58.077] Iteration: 350. Lowest Energy: -157.628. RMSD: 11.5309
[Info: 15:50:58.248] Iteration: 360. Lowest Energy: -158.266. RMSD: 11.5592
[Info: 15:50:58.435] Iteration: 370. Lowest Energy: -158.298. RMSD: 11.5588
[Info: 15:50:58.763] Iteration: 390. Lowest Energy: -158.513. RMSD: 11.5889
[Info: 15:50:58.888] Iteration: 400. Lowest Energy: -158.531. RMSD: 11.5886
[Info: 15:50:59.013] Iteration: 410. Lowest Energy: -158.555. RMSD: 11.5842
[Info: 15:50:59.137] Iteration: 420. Lowest Energy: -158.597. RMSD: 11.5824
[Info: 15:50:59.262] Iteration: 430. Lowest Energy: -158.606. RMSD: 11.5884
[Info: 15:50:59.512] Iteration: 450. Lowest Energy: -158.614. RMSD: 11.5887
[Info: 15:50:59.590] Iteration: 460. Lowest Energy: -158.616. RMSD: 11.5864
[Info: 15:50:59.683] Iteration: 470. Lowest Energy: -158.623. RMSD: 11.5864
[Info: 15:50:59.746] Iteration: 480. Lowest Energy: -158.63. RMSD: 11.5884
[Info: 15:50:59.980] Iteration: 510. Lowest Energy: -158.63. RMSD: 11.5871
[Info: 15:51:00.042] Iteration: 520. Lowest Energy: -158.637. RMSD: 11.5905
[Info: 15:51:00.120] Iteration: 530. Lowest Energy: -158.642. RMSD: 11.5907
[Debug: 15:51:00.183] Evaluations #/s: 2370.3 [Accumulated: 142251] [Info: 15:51:00.183] Iteration: 540. Lowest Energy: -158.643. RMSD: 11.59
[Info: 15:51:00.261] Iteration: 550. Lowest Energy: -158.644. RMSD: 11.5901
[Info: 15:51:00.323] Iteration: 560. Lowest Energy: -158.644. RMSD: 11.5903
[Info: 15:51:00.401] Iteration: 580. Lowest Energy: -158.646. RMSD: 11.5904
[Info: 15:51:00.573] Iteration: 640. Lowest Energy: -158.646. RMSD: 11.5903
[Info: 15:51:00.682] Iteration: 680. Lowest Energy: -158.646. RMSD: 11.59
[Info: 15:51:00.760] Iteration: 700. Lowest Energy: -158.647. RMSD: 11.59
[Info: 15:51:00.853] Docking run finished due to max iterations.
[Info: 15:51:00.853] Time = 9.952 s for 'Ligand SAM_328 [A]: run 5 out of 10.'.
[Debug: 15:51:00.869] MolDock SE::getBestSolutions
[Debug: 15:51:00.869] performClustering:50
[Info: 15:51:00.869] Pose: 0
Name: SAM_328 [A]
Energy: -158.647
RMSD: 11.59
[Info: 15:51:00.869] Pose: 1
Name: SAM_328 [A]
Energy: -149.332
RMSD: 9.98116
[Info: 15:51:00.869] Beginning run 6 out of 10.
[Info: 15:51:00.885] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 15:51:00.885] Deleting PoseGenerator
[Debug: 15:51:00.885] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 15:51:00.885] Reading bias file: C:/Program Files (x86)/Molegro/MVD/bin/.
./Misc/Data/sp2sp2a.csv
[Info: 15:51:00.900] Reading 626 values.
[Info: 15:51:00.900] Reading bias file: C:/Program Files (x86)/Molegro/MVD/bin/.
./Misc/Data/sp2sp3a.csv
[Info: 15:51:00.916] Reading 2378 values.
[Info: 15:51:00.916] Reading bias file: C:/Program Files (x86)/Molegro/MVD/bin/.
./Misc/Data/sp3sp3a.csv
[Info: 15:51:00.931] Reading 1868 values.
[Info: 15:51:00.931] We are docking from the current active ligand: SAM_328 [A]
[Debug: 15:51:00.947] Testing energy grid on input (rotated) ligand. Energy:154.
064
[Info: 15:51:00.947] Cavity information found in workspace.
[Info: 15:51:00.947] Shared cavity grid found. Reusing it.
[Info: 15:51:00.947] Started Measuring: Ligand SAM_328 [A]: run 6 out of 10.
[Info: 15:51:01.087] Turning off construction of new poses. (iteration: 6)
[Info: 15:51:01.992] Iteration: 10. Lowest Energy: -149.001. RMSD: 11.3667
[Info: 15:51:02.195] Iteration: 20. Lowest Energy: -150.253. RMSD: 11.4247
[Info: 15:51:02.413] Iteration: 30. Lowest Energy: -151.646. RMSD: 11.4003
[Info: 15:51:02.601] Iteration: 40. Lowest Energy: -151.869. RMSD: 11.3945
[Info: 15:51:03.193] Iteration: 70. Lowest Energy: -151.888. RMSD: 11.3975
[Info: 15:51:03.599] Iteration: 90. Lowest Energy: -151.921. RMSD: 11.3994
[Info: 15:51:03.802] Iteration: 100. Lowest Energy: -152.014. RMSD: 11.3918
[Info: 15:51:04.566] Iteration: 140. Lowest Energy: -152.036. RMSD: 11.3997
[Info: 15:51:04.972] Iteration: 160. Lowest Energy: -152.045. RMSD: 11.3998
[Info: 15:51:05.159] Iteration: 170. Lowest Energy: -152.208. RMSD: 11.4037
[Info: 15:51:05.362] Iteration: 180. Lowest Energy: -152.353. RMSD: 11.3929
[Info: 15:51:05.752] Iteration: 200. Lowest Energy: -152.379. RMSD: 11.419
[Info: 15:51:05.955] Iteration: 210. Lowest Energy: -152.461. RMSD: 11.3976
[Info: 15:51:06.157] Iteration: 220. Lowest Energy: -152.626. RMSD: 11.4171
[Info: 15:51:06.360] Iteration: 230. Lowest Energy: -152.772. RMSD: 11.4345
[Info: 15:51:06.766] Iteration: 250. Lowest Energy: -152.871. RMSD: 11.4435
[Info: 15:51:06.953] Iteration: 260. Lowest Energy: -152.887. RMSD: 11.4447
[Info: 15:51:07.203] Iteration: 270. Lowest Energy: -152.979. RMSD: 11.4397
[Info: 15:51:07.608] Iteration: 290. Lowest Energy: -153.141. RMSD: 11.4407
[Info: 15:51:07.780] Iteration: 300. Lowest Energy: -153.19. RMSD: 11.4394
[Info: 15:51:07.967] Iteration: 310. Lowest Energy: -153.238. RMSD: 11.4429
[Info: 15:51:08.139] Iteration: 320. Lowest Energy: -153.24. RMSD: 11.4424
[Info: 15:51:08.310] Iteration: 330. Lowest Energy: -153.242. RMSD: 11.4427
[Info: 15:51:08.497] Iteration: 340. Lowest Energy: -153.252. RMSD: 11.4424
[Info: 15:51:08.669] Iteration: 350. Lowest Energy: -153.269. RMSD: 11.443
[Info: 15:51:08.934] Iteration: 370. Lowest Energy: -153.273. RMSD: 11.4432
[Info: 15:51:09.059] Iteration: 380. Lowest Energy: -153.279. RMSD: 11.4432
[Info: 15:51:09.589] Iteration: 440. Lowest Energy: -153.28. RMSD: 11.4434
[Info: 15:51:09.808] Iteration: 470. Lowest Energy: -153.28. RMSD: 11.4433
[Info: 15:51:09.948] Iteration: 490. Lowest Energy: -153.28. RMSD: 11.4433
[Info: 15:51:10.307] Iteration: 550. Lowest Energy: -153.28. RMSD: 11.4433
[Info: 15:51:10.447] Iteration: 590. Lowest Energy: -153.281. RMSD: 11.4434
[Info: 15:51:10.463] Iteration: 600. Lowest Energy: -153.281. RMSD: 11.4434
[Info: 15:51:10.588] Docking run finished due to max iterations.
[Info: 15:51:10.588] Time = 9.641 s for 'Ligand SAM_328 [A]: run 6 out of 10.'.
[Debug: 15:51:10.588] MolDock SE::getBestSolutions
[Debug: 15:51:10.588] performClustering:50
[Info: 15:51:10.603] Pose: 0
Name: SAM_328 [A]
Energy: -153.281
RMSD: 11.4434
[Info: 15:51:10.603] Beginning run 7 out of 10.
[Info: 15:51:10.603] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 15:51:10.603] Deleting PoseGenerator
[Debug: 15:51:10.603] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 15:51:10.603] Reading bias file: C:/Program Files (x86)/Molegro/MVD/bin/.
./Misc/Data/sp2sp2a.csv
[Info: 15:51:10.619] Reading 626 values.
[Info: 15:51:10.619] Reading bias file: C:/Program Files (x86)/Molegro/MVD/bin/.
./Misc/Data/sp2sp3a.csv
[Info: 15:51:10.635] Reading 2378 values.
[Info: 15:51:10.635] Reading bias file: C:/Program Files (x86)/Molegro/MVD/bin/.
./Misc/Data/sp3sp3a.csv
[Info: 15:51:10.650] Reading 1868 values.
[Info: 15:51:10.650] We are docking from the current active ligand: SAM_328 [A]
[Debug: 15:51:10.666] Testing energy grid on input (rotated) ligand. Energy:271.
964
[Info: 15:51:10.666] Cavity information found in workspace.
[Info: 15:51:10.666] Shared cavity grid found. Reusing it.
[Info: 15:51:10.666] Started Measuring: Ligand SAM_328 [A]: run 7 out of 10.
[Info: 15:51:10.791] Turning off construction of new poses. (iteration: 6)
[Info: 15:51:11.664] Iteration: 10. Lowest Energy: -157.999. RMSD: 11.2185
[Info: 15:51:12.444] Iteration: 50. Lowest Energy: -159.281. RMSD: 11.188
[Info: 15:51:13.037] Iteration: 80. Lowest Energy: -160.021. RMSD: 11.204
[Info: 15:51:14.004] Iteration: 130. Lowest Energy: -160.148. RMSD: 11.2328
[Info: 15:51:14.191] Iteration: 140. Lowest Energy: -168.106. RMSD: 11.4662
[Info: 15:51:14.784] Iteration: 170. Lowest Energy: -169.012. RMSD: 11.4414
[Info: 15:51:15.346] Iteration: 200. Lowest Energy: -169.206. RMSD: 11.444
[Info: 15:51:15.549] Iteration: 210. Lowest Energy: -169.746. RMSD: 11.4438
[Info: 15:51:15.939] Iteration: 230. Lowest Energy: -169.776. RMSD: 11.444
[Info: 15:51:16.141] Iteration: 240. Lowest Energy: -169.777. RMSD: 11.4441
[Info: 15:51:16.329] Iteration: 250. Lowest Energy: -169.815. RMSD: 11.441
[Info: 15:51:16.516] Iteration: 260. Lowest Energy: -169.881. RMSD: 11.4401
[Info: 15:51:16.890] Iteration: 280. Lowest Energy: -169.888. RMSD: 11.4389
[Info: 15:51:17.077] Iteration: 290. Lowest Energy: -170.568. RMSD: 11.4179
[Info: 15:51:17.280] Iteration: 300. Lowest Energy: -170.848. RMSD: 11.3911
[Info: 15:51:17.467] Iteration: 310. Lowest Energy: -171.078. RMSD: 11.3759
[Info: 15:51:17.655] Iteration: 320. Lowest Energy: -171.142. RMSD: 11.387
[Info: 15:51:17.857] Iteration: 330. Lowest Energy: -171.818. RMSD: 11.3673
[Info: 15:51:18.060] Iteration: 340. Lowest Energy: -173.27. RMSD: 11.3849
[Info: 15:51:18.263] Iteration: 350. Lowest Energy: -174.15. RMSD: 11.3194
[Info: 15:51:18.450] Iteration: 360. Lowest Energy: -174.48. RMSD: 11.3366
[Info: 15:51:18.637] Iteration: 370. Lowest Energy: -174.561. RMSD: 11.3338
[Info: 15:51:18.825] Iteration: 380. Lowest Energy: -175.402. RMSD: 11.2796
[Info: 15:51:19.012] Iteration: 390. Lowest Energy: -175.629. RMSD: 11.2829
[Info: 15:51:19.199] Iteration: 400. Lowest Energy: -175.825. RMSD: 11.2721
[Info: 15:51:19.371] Iteration: 410. Lowest Energy: -176.015. RMSD: 11.2658
[Info: 15:51:19.573] Iteration: 420. Lowest Energy: -176.213. RMSD: 11.2462
[Info: 15:51:19.761] Iteration: 430. Lowest Energy: -176.347. RMSD: 11.2377
[Info: 15:51:19.932] Iteration: 440. Lowest Energy: -176.487. RMSD: 11.2435
[Info: 15:51:20.088] Iteration: 450. Lowest Energy: -176.573. RMSD: 11.2327
[Info: 15:51:20.244] Iteration: 460. Lowest Energy: -176.616. RMSD: 11.2316
[Info: 15:51:20.385] Iteration: 470. Lowest Energy: -176.628. RMSD: 11.2314
[Info: 15:51:20.509] Iteration: 480. Lowest Energy: -176.634. RMSD: 11.23
[Info: 15:51:20.634] Iteration: 490. Lowest Energy: -176.656. RMSD: 11.2307
[Info: 15:51:20.962] Iteration: 520. Lowest Energy: -176.857. RMSD: 11.2113
[Info: 15:51:21.149] Iteration: 540. Lowest Energy: -176.899. RMSD: 11.2114
[Info: 15:51:21.227] Iteration: 550. Lowest Energy: -176.899. RMSD: 11.2118
[Info: 15:51:21.305] Iteration: 560. Lowest Energy: -176.97. RMSD: 11.2065
[Info: 15:51:21.367] Iteration: 570. Lowest Energy: -176.987. RMSD: 11.2081
[Info: 15:51:21.555] Iteration: 620. Lowest Energy: -176.987. RMSD: 11.208
pplication
[Info: 15:51:44.996]
[Info: 15:51:44.996] (Hint: you can drag the icon below onto the main applicatio
n to inspect the results.)
[Info: 15:51:44.996]
[Info: 15:51:44.996] It is safe to close this window now
[Info: 15:52:43.826] User pressed stop...
[Info: 15:52:43.826] Trying to close script interface...