[Info: 14:25:14.

271] Started Filelogger

[Info: 14:25:14.382] MVD build: MVD 2011.5.0.0 - 2011-12-02 - [WIN32]
[Info: 14:25:14.384] This software is licensed to: Shin Kaoju (Farmasi Unair)
[Info: 14:25:14.385] The license will expire on: Januari 01 2099
[Info: 14:25:14.385] Not possible to detect any CUDA devices. Got the following
error message: [35] CUDA driver version is insufficient for CUDA runtime version
[Info: 14:25:14.389] ElementTable with 104 elements loaded.
[Info: 14:25:14.391] Torsion Parameter Table with 76 entries loaded.
[Info: 14:25:14.391] getLigandPreparationTemplatePath returned: C:/Program
Files/Molegro/MVD/Misc/Data/PreparationTemplate.xml
[Info: 14:25:14.394] Reading Protein Preparation table.
[Info: 14:25:14.401] getRerankCoefficientsPath returned: C:/Program
Files/Molegro/MVD/Misc/Data/RerankingCoefficients.txt
[Info: 14:25:14.405] Loaded script from path: D:/Imiquimod docking
[Info: 14:25:14.406] Parsing script: D:/Imiquimod docking/script.mvdscript
[Info: 14:25:14.429] Script succesfully parsed.
[Info: 14:25:14.430] Setting Parser Settings: ignoreBonds: false combineFragments:
true useSybylForHybridization: true
[Info: 14:25:18.387] Loaded workspace D:/Imiquimod docking/Unnamed_complex.mvdml in
3.944 seconds.
[Info: 14:25:18.387] Workspace D:/Imiquimod docking/Unnamed_complex.mvdml loaded.
[Info: 14:25:18.394] Using MolegroGridEvaluator.
[Info: 14:25:18.418] Found grid in workspace.
[Info: 14:25:18.420] Notice: MolegroGridEvaluator ignores cropdistance argument.
[Info: 14:25:18.421] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Info: 14:25:18.423] Setting evaluator init
string:cropdistance=0;gridresolution=0.30;ligandes=false;sp2sp2bond=false;internalh
bond=true;hbond90=true;DisplaceWater=false
[Info: 14:25:18.425] You are using MolDock SE optimizer
[Info: 14:25:18.426] Creating MolDock SE instance.
[Info: 14:25:18.427] With the following evaluator: MolegroGridEvaluator
[Info: 14:25:18.428] Setting optimizer init
string:populationsize=50;cavity=true;creationEnergyThreshold=100;poseGenerator=10,1
0,30;recombine=true;maxsimplex=750;simplexsteps=300;simplexdistancefactor=1;cluster
threshold=1.00;keepmaxposes=5
[Info: 14:25:18.429] The random seed used for this session is: 3060114771
[Info: 14:25:18.431] Optimizer: MolDock SE params: populationsize=50,
randomizeligand=1, cavity=1, recombine=1, creationenergythreshold=100,
simplexdistancefactor=1, simplexsteps=300, stepsize=[0.6,1.66667,0.05,0.5],
mutatefactor=0.3, debug=0, preoptimize=0, mutate2=0, mutate1=0, deoptimize=0,
localoptimize=0, maxsimplex=750, posegenerator=[10,10,30]
[Info: 14:25:18.432] Evaluator: Grid Resolution: 0.3. Torsion scheme: 1 Damp
factor: 1 Include ligand electrostatics: No Use Sp2Sp2 bond term: No Skip
torsion term: No Use EPenal: Yes Use EIntra: Yes Use EInter: Yes Max
iterations: 1500 Ignore structural waters: No Ignore cofactors: No Tabu
Clustering: disabled, treshold: 2, penalty: 100, rmsd calc: id. SoftenPotential:
false
[Info: 14:25:18.434] Creating Docking Results file: D:/Imiquimod
docking/DockingResults.mvdresults
[Info: 14:25:18.436] Notice: MolegroGridEvaluator ignores cropdistance argument.
[Info: 14:25:18.437] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Info: 14:25:18.479] Docking ligand: Imiquimod
[Info: 14:25:18.481] Beginning run 1 out of 10.
[Info: 14:25:18.482] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:25:18.483] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:25:18.492] Reading 626 values.
[Info: 14:25:18.493] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:25:18.522] Reading 2378 values.
[Info: 14:25:18.524] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:25:18.546] Reading 1868 values.
[Info: 14:25:18.547] We are docking from the current active ligand: Imiquimod
[Info: 14:25:18.549] Started creating grid: Radius: 20, Resolution: 0.3, Points per
side: 133, Total points: 2352637, Layers: 5, Mem: 89.75.
[Info: 14:25:30.322] Created grid with 2352637 points, 25192 atoms, 164436405
entries written.
[Info: 14:25:30.331] Cavity information found in workspace.
[Info: 14:25:30.332] No cavity grid found. Creating new.
[Info: 14:25:30.413] After restricting cavities to search space region, 254 cavity
points are presents, 0 cavity points were discarded
[Info: 14:25:30.504] Turning off construction of new poses. (iteration: 1)
[Info: 14:25:31.110] Iteration: 10. Lowest Energy: -103.015.
[Info: 14:25:31.220] Iteration: 20. Lowest Energy: -110.856.
[Info: 14:25:31.404] Iteration: 40. Lowest Energy: -112.879.
[Info: 14:25:31.915] Iteration: 110. Lowest Energy: -112.891.
[Info: 14:25:32.090] Iteration: 140. Lowest Energy: -112.892.
[Info: 14:25:32.259] Iteration: 170. Lowest Energy: -114.255.
[Info: 14:25:32.336] Iteration: 180. Lowest Energy: -114.308.
[Info: 14:25:32.398] Iteration: 190. Lowest Energy: -114.359.
[Info: 14:25:32.546] Iteration: 210. Lowest Energy: -114.486.
[Info: 14:25:32.676] Iteration: 230. Lowest Energy: -114.497.
[Info: 14:25:32.748] Iteration: 240. Lowest Energy: -114.499.
[Info: 14:25:32.804] Iteration: 250. Lowest Energy: -114.503.
[Info: 14:25:32.909] Iteration: 270. Lowest Energy: -114.509.
[Info: 14:25:32.963] Iteration: 280. Lowest Energy: -114.519.
[Info: 14:25:33.005] Iteration: 290. Lowest Energy: -114.526.
[Info: 14:25:33.122] Iteration: 320. Lowest Energy: -114.526.
[Info: 14:25:33.199] Iteration: 340. Lowest Energy: -114.527.
[Info: 14:25:33.232] Iteration: 350. Lowest Energy: -114.528.
[Info: 14:25:33.275] Iteration: 370. Lowest Energy: -114.528.
[Info: 14:25:33.331] Iteration: 400. Lowest Energy: -114.528.
[Info: 14:25:33.371] Iteration: 420. Lowest Energy: -114.529.
[Info: 14:25:33.400] Iteration: 430. Lowest Energy: -114.529.
[Info: 14:25:33.438] Iteration: 440. Lowest Energy: -114.53.
[Info: 14:25:33.489] Iteration: 460. Lowest Energy: -114.53.
[Info: 14:25:33.727] Docking run finished (maximum iterations reached).
[Info: 14:25:33.730] Found 2 automorphism(s) for Imiquimod
[Info: 14:25:33.732] Pose: 0 Name: Imiquimod Energy: -114.53 RMSD: 0
[Info: 14:25:33.738] Added ligand: Imiquimod 1 -114.53
[Info: 14:25:33.754] Beginning run 2 out of 10.
[Info: 14:25:33.756] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:25:33.758] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:25:33.766] Reading 626 values.
[Info: 14:25:33.768] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:25:33.794] Reading 2378 values.
[Info: 14:25:33.796] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:25:33.816] Reading 1868 values.
[Info: 14:25:33.817] We are docking from the current active ligand: Imiquimod
[Info: 14:25:33.820] Cavity information found in workspace.
[Info: 14:25:33.821] Shared cavity grid found. Reusing it.
[Info: 14:25:33.875] Turning off construction of new poses. (iteration: 1)
[Info: 14:25:34.430] Iteration: 10. Lowest Energy: -114.187.
[Info: 14:25:34.648] Iteration: 30. Lowest Energy: -114.378.
[Info: 14:25:34.917] Iteration: 60. Lowest Energy: -114.417.
[Info: 14:25:35.010] Iteration: 70. Lowest Energy: -114.431.
[Info: 14:25:35.112] Iteration: 80. Lowest Energy: -114.452.
[Info: 14:25:35.426] Iteration: 120. Lowest Energy: -114.466.
[Info: 14:25:35.717] Iteration: 160. Lowest Energy: -114.49.
[Info: 14:25:35.863] Iteration: 180. Lowest Energy: -114.51.
[Info: 14:25:35.978] Iteration: 200. Lowest Energy: -114.523.
[Info: 14:25:36.162] Iteration: 230. Lowest Energy: -114.524.
[Info: 14:25:36.359] Iteration: 270. Lowest Energy: -114.525.
[Info: 14:25:36.505] Iteration: 300. Lowest Energy: -114.526.
[Info: 14:25:36.570] Iteration: 320. Lowest Energy: -114.527.
[Info: 14:25:36.655] Iteration: 360. Lowest Energy: -114.528.
[Info: 14:25:36.742] Iteration: 420. Lowest Energy: -114.528.
[Info: 14:25:36.780] Iteration: 450. Lowest Energy: -114.528.
[Info: 14:25:36.792] Iteration: 460. Lowest Energy: -114.528.
[Info: 14:25:36.985] Docking run finished (maximum iterations reached).
[Info: 14:25:36.988] Pose: 0 Name: Imiquimod Energy: -114.528 RMSD: 0
[Info: 14:25:36.991] Added ligand: Imiquimod 2 -114.528
[Info: 14:25:36.994] Beginning run 3 out of 10.
[Info: 14:25:36.995] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:25:36.996] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:25:37.005] Reading 626 values.
[Info: 14:25:37.006] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:25:37.033] Reading 2378 values.
[Info: 14:25:37.034] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:25:37.056] Reading 1868 values.
[Info: 14:25:37.057] We are docking from the current active ligand: Imiquimod
[Info: 14:25:37.060] Cavity information found in workspace.
[Info: 14:25:37.061] Shared cavity grid found. Reusing it.
[Info: 14:25:37.118] Turning off construction of new poses. (iteration: 1)
[Info: 14:25:37.707] Iteration: 10. Lowest Energy: -89.4715.
[Info: 14:25:37.822] Iteration: 20. Lowest Energy: -95.2725.
[Info: 14:25:38.015] Iteration: 40. Lowest Energy: -97.4512.
[Info: 14:25:38.204] Iteration: 60. Lowest Energy: -101.788.
[Info: 14:25:38.477] Iteration: 90. Lowest Energy: -102.118.
[Info: 14:25:39.513] Iteration: 220. Lowest Energy: -102.502.
[Info: 14:25:39.584] Iteration: 230. Lowest Energy: -102.607.
[Info: 14:25:39.665] Iteration: 240. Lowest Energy: -102.609.
[Info: 14:25:39.866] Iteration: 270. Lowest Energy: -102.649.
[Info: 14:25:40.068] Iteration: 300. Lowest Energy: -102.883.
[Info: 14:25:40.284] Iteration: 330. Lowest Energy: -102.91.
[Info: 14:25:40.397] Iteration: 350. Lowest Energy: -103.025.
[Info: 14:25:40.767] Iteration: 420. Lowest Energy: -103.086.
[Info: 14:25:40.869] Iteration: 440. Lowest Energy: -103.09.
[Info: 14:25:40.966] Iteration: 460. Lowest Energy: -103.097.
[Info: 14:25:41.081] Iteration: 480. Lowest Energy: -103.099.
[Info: 14:25:41.129] Iteration: 490. Lowest Energy: -103.101.
[Info: 14:25:41.202] Iteration: 510. Lowest Energy: -103.102.
[Info: 14:25:41.238] Iteration: 520. Lowest Energy: -103.105.
[Info: 14:25:41.306] Iteration: 540. Lowest Energy: -103.106.
[Info: 14:25:41.713] Docking run finished (maximum iterations reached).
[Info: 14:25:41.717] Pose: 0 Name: Imiquimod Energy: -103.106 RMSD: 0
[Info: 14:25:41.724] Added ligand: Imiquimod 3 -103.106
[Info: 14:25:41.727] Beginning run 4 out of 10.
[Info: 14:25:41.743] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:25:41.745] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:25:41.754] Reading 626 values.
[Info: 14:25:41.756] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:25:41.784] Reading 2378 values.
[Info: 14:25:41.786] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:25:41.809] Reading 1868 values.
[Info: 14:25:41.813] We are docking from the current active ligand: Imiquimod
[Info: 14:25:41.816] Cavity information found in workspace.
[Info: 14:25:41.817] Shared cavity grid found. Reusing it.
[Info: 14:25:41.879] Turning off construction of new poses. (iteration: 1)
[Info: 14:25:42.489] Iteration: 10. Lowest Energy: -113.408.
[Info: 14:25:42.888] Iteration: 50. Lowest Energy: -113.41.
[Info: 14:25:42.988] Iteration: 60. Lowest Energy: -113.422.
[Info: 14:25:43.080] Iteration: 70. Lowest Energy: -113.441.
[Info: 14:25:43.173] Iteration: 80. Lowest Energy: -113.465.
[Info: 14:25:43.269] Iteration: 90. Lowest Energy: -113.482.
[Info: 14:25:43.417] Iteration: 110. Lowest Energy: -113.488.
[Info: 14:25:43.482] Iteration: 120. Lowest Energy: -113.49.
[Info: 14:25:43.671] Iteration: 150. Lowest Energy: -113.493.
[Info: 14:25:43.810] Iteration: 180. Lowest Energy: -113.493.
[Info: 14:25:43.866] Iteration: 190. Lowest Energy: -113.494.
[Info: 14:25:43.953] Iteration: 210. Lowest Energy: -113.494.
[Info: 14:25:43.992] Iteration: 220. Lowest Energy: -113.494.
[Info: 14:25:44.090] Iteration: 250. Lowest Energy: -113.494.
[Info: 14:25:44.125] Iteration: 260. Lowest Energy: -113.495.
[Info: 14:25:44.363] Iteration: 340. Lowest Energy: -113.495.
[Info: 14:25:44.457] Iteration: 380. Lowest Energy: -113.495.
[Info: 14:25:44.503] Iteration: 410. Lowest Energy: -113.495.
[Info: 14:25:44.536] Iteration: 430. Lowest Energy: -113.495.
[Info: 14:25:44.551] Iteration: 450. Lowest Energy: -113.495.
[Info: 14:25:44.580] Iteration: 460. Lowest Energy: -113.495.
[Info: 14:25:44.669] Iteration: 520. Lowest Energy: -113.495.
[Info: 14:25:44.705] Iteration: 540. Lowest Energy: -113.495.
[Info: 14:25:44.761] Iteration: 580. Lowest Energy: -113.495.
[Info: 14:25:45.022] Docking run finished (maximum iterations reached).
[Info: 14:25:45.026] Pose: 0 Name: Imiquimod Energy: -113.495 RMSD: 0
[Info: 14:25:45.027] Pose: 1 Name: Imiquimod Energy: -106.497 RMSD: 0
[Info: 14:25:45.030] Added ligand: Imiquimod 4 -113.495
[Info: 14:25:45.032] Added ligand: Imiquimod 4 -106.497
[Info: 14:25:45.035] Beginning run 5 out of 10.
[Info: 14:25:45.045] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:25:45.046] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:25:45.054] Reading 626 values.
[Info: 14:25:45.055] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:25:45.081] Reading 2378 values.
[Info: 14:25:45.083] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:25:45.103] Reading 1868 values.
[Info: 14:25:45.105] We are docking from the current active ligand: Imiquimod
[Info: 14:25:45.107] Cavity information found in workspace.
[Info: 14:25:45.108] Shared cavity grid found. Reusing it.
[Info: 14:25:45.164] Turning off construction of new poses. (iteration: 1)
[Info: 14:25:45.776] Iteration: 10. Lowest Energy: -106.92.
[Info: 14:25:46.152] Iteration: 50. Lowest Energy: -108.022.
[Info: 14:25:46.251] Iteration: 60. Lowest Energy: -110.352.
[Info: 14:25:46.422] Iteration: 80. Lowest Energy: -111.848.
[Info: 14:25:46.521] Iteration: 90. Lowest Energy: -112.066.
[Info: 14:25:46.681] Iteration: 110. Lowest Energy: -112.269.
[Info: 14:25:46.750] Iteration: 120. Lowest Energy: -112.27.
[Info: 14:25:46.909] Iteration: 140. Lowest Energy: -112.634.
[Info: 14:25:47.075] Iteration: 160. Lowest Energy: -112.701.
[Info: 14:25:47.159] Iteration: 170. Lowest Energy: -113.232.
[Info: 14:25:47.248] Iteration: 180. Lowest Energy: -113.245.
[Info: 14:25:47.336] Iteration: 190. Lowest Energy: -113.265.
[Info: 14:25:47.423] Iteration: 200. Lowest Energy: -113.317.
[Info: 14:25:47.563] Iteration: 220. Lowest Energy: -113.394.
[Info: 14:25:47.648] Iteration: 230. Lowest Energy: -113.46.
[Info: 14:25:47.786] Iteration: 250. Lowest Energy: -113.475.
[Info: 14:25:47.860] Iteration: 260. Lowest Energy: -113.476.
[Info: 14:25:47.932] Iteration: 270. Lowest Energy: -113.476.
[Info: 14:25:48.005] Iteration: 280. Lowest Energy: -113.477.
[Info: 14:25:48.079] Iteration: 290. Lowest Energy: -113.478.
[Info: 14:25:48.205] Iteration: 310. Lowest Energy: -113.48.
[Info: 14:25:48.267] Iteration: 320. Lowest Energy: -113.485.
[Info: 14:25:48.331] Iteration: 330. Lowest Energy: -113.486.
[Info: 14:25:48.578] Iteration: 370. Lowest Energy: -113.491.
[Info: 14:25:48.698] Iteration: 390. Lowest Energy: -113.491.
[Info: 14:25:48.859] Iteration: 420. Lowest Energy: -113.491.
[Info: 14:25:48.955] Iteration: 440. Lowest Energy: -113.491.
[Info: 14:25:49.010] Iteration: 450. Lowest Energy: -113.491.
[Info: 14:25:49.060] Iteration: 460. Lowest Energy: -113.492.
[Info: 14:25:49.172] Iteration: 490. Lowest Energy: -113.492.
[Info: 14:25:49.257] Iteration: 520. Lowest Energy: -113.493.
[Info: 14:25:49.302] Iteration: 530. Lowest Energy: -113.494.
[Info: 14:25:49.688] Docking run finished (maximum iterations reached).
[Info: 14:25:49.692] Pose: 0 Name: Imiquimod Energy: -113.494 RMSD: 0
[Info: 14:25:49.693] Pose: 1 Name: Imiquimod Energy: -106.68 RMSD: 0
[Info: 14:25:49.694] Pose: 2 Name: Imiquimod Energy: -98.9399 RMSD: 0
[Info: 14:25:49.697] Added ligand: Imiquimod 5 -113.494
[Info: 14:25:49.699] Added ligand: Imiquimod 5 -106.68
[Info: 14:25:49.702] Added ligand: Imiquimod 5 -98.9399
[Info: 14:25:49.714] Beginning run 6 out of 10.
[Info: 14:25:49.716] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:25:49.718] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:25:49.726] Reading 626 values.
[Info: 14:25:49.727] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:25:49.753] Reading 2378 values.
[Info: 14:25:49.754] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:25:49.775] Reading 1868 values.
[Info: 14:25:49.776] We are docking from the current active ligand: Imiquimod
[Info: 14:25:49.779] Cavity information found in workspace.
[Info: 14:25:49.780] Shared cavity grid found. Reusing it.
[Info: 14:25:49.831] Turning off construction of new poses. (iteration: 1)
[Info: 14:25:50.425] Iteration: 10. Lowest Energy: -105.999.
[Info: 14:25:50.544] Iteration: 20. Lowest Energy: -114.307.
[Info: 14:25:50.768] Iteration: 40. Lowest Energy: -114.316.
[Info: 14:25:50.879] Iteration: 50. Lowest Energy: -114.398.
[Info: 14:25:50.967] Iteration: 60. Lowest Energy: -114.409.
[Info: 14:25:51.049] Iteration: 70. Lowest Energy: -114.411.
[Info: 14:25:51.221] Iteration: 90. Lowest Energy: -114.44.
[Info: 14:25:51.400] Iteration: 110. Lowest Energy: -114.446.
[Info: 14:25:51.697] Iteration: 150. Lowest Energy: -114.449.
[Info: 14:25:51.764] Iteration: 160. Lowest Energy: -114.485.
[Info: 14:25:51.968] Iteration: 190. Lowest Energy: -114.498.
[Info: 14:25:52.080] Iteration: 210. Lowest Energy: -114.507.
[Info: 14:25:52.211] Iteration: 230. Lowest Energy: -114.509.
[Info: 14:25:52.264] Iteration: 240. Lowest Energy: -114.518.
[Info: 14:25:52.369] Iteration: 260. Lowest Energy: -114.518.
[Info: 14:25:52.422] Iteration: 270. Lowest Energy: -114.52.
[Info: 14:25:52.468] Iteration: 280. Lowest Energy: -114.52.
[Info: 14:25:52.512] Iteration: 290. Lowest Energy: -114.521.
[Info: 14:25:52.561] Iteration: 300. Lowest Energy: -114.522.
[Info: 14:25:52.627] Iteration: 320. Lowest Energy: -114.523.
[Info: 14:25:52.693] Iteration: 340. Lowest Energy: -114.523.
[Info: 14:25:52.864] Iteration: 410. Lowest Energy: -114.524.
[Info: 14:25:52.897] Iteration: 420. Lowest Energy: -114.525.
[Info: 14:25:52.912] Iteration: 430. Lowest Energy: -114.525.
[Info: 14:25:52.956] Iteration: 450. Lowest Energy: -114.525.
[Info: 14:25:53.029] Iteration: 490. Lowest Energy: -114.525.
[Info: 14:25:53.288] Docking run finished (maximum iterations reached).
[Info: 14:25:53.291] Pose: 0 Name: Imiquimod Energy: -114.525 RMSD: 0
[Info: 14:25:53.292] Pose: 1 Name: Imiquimod Energy: -106.672 RMSD: 0
[Info: 14:25:53.295] Added ligand: Imiquimod 6 -114.525
[Info: 14:25:53.299] Added ligand: Imiquimod 6 -106.672
[Info: 14:25:53.309] Beginning run 7 out of 10.
[Info: 14:25:53.311] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:25:53.312] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:25:53.320] Reading 626 values.
[Info: 14:25:53.322] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:25:53.348] Reading 2378 values.
[Info: 14:25:53.349] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:25:53.370] Reading 1868 values.
[Info: 14:25:53.371] We are docking from the current active ligand: Imiquimod
[Info: 14:25:53.374] Cavity information found in workspace.
[Info: 14:25:53.375] Shared cavity grid found. Reusing it.
[Info: 14:25:53.427] Turning off construction of new poses. (iteration: 1)
[Info: 14:25:54.051] Iteration: 10. Lowest Energy: -103.741.
[Info: 14:25:54.592] Iteration: 70. Lowest Energy: -105.598.
[Info: 14:25:54.827] Iteration: 100. Lowest Energy: -106.384.
[Info: 14:25:55.006] Iteration: 120. Lowest Energy: -106.384.
[Info: 14:25:55.269] Iteration: 170. Lowest Energy: -106.39.
[Info: 14:25:55.359] Iteration: 190. Lowest Energy: -106.392.
[Info: 14:25:55.573] Iteration: 250. Lowest Energy: -106.392.
[Info: 14:25:55.611] Iteration: 260. Lowest Energy: -106.395.
[Info: 14:25:55.685] Iteration: 290. Lowest Energy: -106.396.
[Info: 14:25:56.014] Iteration: 390. Lowest Energy: -106.396.
[Info: 14:25:56.321] Iteration: 470. Lowest Energy: -106.397.
[Info: 14:25:56.576] Iteration: 530. Lowest Energy: -106.397.
[Info: 14:25:56.714] Iteration: 570. Lowest Energy: -106.397.
[Info: 14:25:56.797] Iteration: 590. Lowest Energy: -106.397.
[Info: 14:25:56.848] Iteration: 600. Lowest Energy: -106.398.
[Info: 14:25:57.116] Iteration: 710. Lowest Energy: -106.398.
[Info: 14:25:57.258] Docking run finished (maximum iterations reached).
[Info: 14:25:57.261] Pose: 0 Name: Imiquimod Energy: -106.398 RMSD: 0
[Info: 14:25:57.262] Pose: 1 Name: Imiquimod Energy: -103.003 RMSD: 0
[Info: 14:25:57.265] Added ligand: Imiquimod 7 -106.398
[Info: 14:25:57.268] Added ligand: Imiquimod 7 -103.003
[Info: 14:25:57.280] Beginning run 8 out of 10.
[Info: 14:25:57.281] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:25:57.282] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:25:57.290] Reading 626 values.
[Info: 14:25:57.291] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:25:57.318] Reading 2378 values.
[Info: 14:25:57.319] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:25:57.340] Reading 1868 values.
[Info: 14:25:57.341] We are docking from the current active ligand: Imiquimod
[Info: 14:25:57.343] Cavity information found in workspace.
[Info: 14:25:57.345] Shared cavity grid found. Reusing it.
[Info: 14:25:57.397] Turning off construction of new poses. (iteration: 1)
[Info: 14:25:57.935] Iteration: 10. Lowest Energy: -102.075.
[Info: 14:25:58.034] Iteration: 20. Lowest Energy: -102.585.
[Info: 14:25:58.136] Iteration: 30. Lowest Energy: -102.688.
[Info: 14:25:58.248] Iteration: 40. Lowest Energy: -102.709.
[Info: 14:25:58.851] Iteration: 110. Lowest Energy: -102.712.
[Info: 14:25:58.928] Iteration: 120. Lowest Energy: -102.713.
[Info: 14:25:59.074] Iteration: 140. Lowest Energy: -102.733.
[Info: 14:25:59.161] Iteration: 150. Lowest Energy: -102.741.
[Info: 14:25:59.239] Iteration: 160. Lowest Energy: -102.772.
[Info: 14:25:59.324] Iteration: 170. Lowest Energy: -102.773.
[Info: 14:25:59.398] Iteration: 180. Lowest Energy: -102.793.
[Info: 14:25:59.533] Iteration: 200. Lowest Energy: -102.959.
[Info: 14:25:59.716] Iteration: 230. Lowest Energy: -102.96.
[Info: 14:25:59.838] Iteration: 250. Lowest Energy: -102.962.
[Info: 14:25:59.907] Iteration: 260. Lowest Energy: -102.965.
[Info: 14:25:59.972] Iteration: 270. Lowest Energy: -102.973.
[Info: 14:26:00.063] Iteration: 290. Lowest Energy: -102.981.
[Info: 14:26:00.143] Iteration: 310. Lowest Energy: -102.982.
[Info: 14:26:00.192] Iteration: 320. Lowest Energy: -102.982.
[Info: 14:26:00.241] Iteration: 330. Lowest Energy: -102.983.
[Info: 14:26:00.289] Iteration: 340. Lowest Energy: -102.984.
[Info: 14:26:00.376] Iteration: 360. Lowest Energy: -102.986.
[Info: 14:26:00.481] Iteration: 390. Lowest Energy: -102.988.
[Info: 14:26:00.528] Iteration: 400. Lowest Energy: -102.989.
[Info: 14:26:00.634] Iteration: 430. Lowest Energy: -102.998.
[Info: 14:26:00.901] Iteration: 520. Lowest Energy: -102.999.
[Info: 14:26:00.932] Iteration: 530. Lowest Energy: -102.999.
[Info: 14:26:01.121] Iteration: 610. Lowest Energy: -102.999.
[Info: 14:26:01.146] Iteration: 620. Lowest Energy: -102.999.
[Info: 14:26:01.178] Iteration: 640. Lowest Energy: -103.
[Info: 14:26:01.213] Iteration: 660. Lowest Energy: -103.
[Info: 14:26:01.262] Iteration: 680. Lowest Energy: -103.
[Info: 14:26:01.440] Docking run finished (maximum iterations reached).
[Info: 14:26:01.443] Pose: 0 Name: Imiquimod Energy: -103 RMSD: 0
[Info: 14:26:01.445] Pose: 1 Name: Imiquimod Energy: -96.391 RMSD: 0
[Info: 14:26:01.447] Added ligand: Imiquimod 8 -103
[Info: 14:26:01.450] Added ligand: Imiquimod 8 -96.391
[Info: 14:26:01.461] Beginning run 9 out of 10.
[Info: 14:26:01.462] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:26:01.464] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:26:01.472] Reading 626 values.
[Info: 14:26:01.473] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:26:01.499] Reading 2378 values.
[Info: 14:26:01.500] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:26:01.521] Reading 1868 values.
[Info: 14:26:01.522] We are docking from the current active ligand: Imiquimod
[Info: 14:26:01.524] Cavity information found in workspace.
[Info: 14:26:01.525] Shared cavity grid found. Reusing it.
[Info: 14:26:01.577] Turning off construction of new poses. (iteration: 1)
[Info: 14:26:02.160] Iteration: 10. Lowest Energy: -96.7276.
[Info: 14:26:02.265] Iteration: 20. Lowest Energy: -97.7583.
[Info: 14:26:02.364] Iteration: 30. Lowest Energy: -98.5528.
[Info: 14:26:02.553] Iteration: 50. Lowest Energy: -103.255.
[Info: 14:26:02.815] Iteration: 80. Lowest Energy: -105.701.
[Info: 14:26:03.079] Iteration: 110. Lowest Energy: -106.264.
[Info: 14:26:03.173] Iteration: 120. Lowest Energy: -106.388.
[Info: 14:26:03.343] Iteration: 140. Lowest Energy: -106.416.
[Info: 14:26:03.421] Iteration: 150. Lowest Energy: -106.427.
[Info: 14:26:03.499] Iteration: 160. Lowest Energy: -106.43.
[Info: 14:26:03.575] Iteration: 170. Lowest Energy: -106.435.
[Info: 14:26:03.701] Iteration: 190. Lowest Energy: -106.436.
[Info: 14:26:03.765] Iteration: 200. Lowest Energy: -106.436.
[Info: 14:26:03.803] Iteration: 210. Lowest Energy: -106.438.
[Info: 14:26:03.895] Iteration: 230. Lowest Energy: -106.438.
[Info: 14:26:04.007] Iteration: 270. Lowest Energy: -106.438.
[Info: 14:26:04.041] Iteration: 280. Lowest Energy: -106.439.
[Info: 14:26:04.093] Iteration: 300. Lowest Energy: -106.44.
[Info: 14:26:04.180] Iteration: 360. Lowest Energy: -106.44.
[Info: 14:26:04.189] Iteration: 370. Lowest Energy: -106.44.
[Info: 14:26:04.209] Iteration: 380. Lowest Energy: -106.44.
[Info: 14:26:04.242] Iteration: 400. Lowest Energy: -106.44.
[Info: 14:26:04.453] Docking run finished (maximum iterations reached).
[Info: 14:26:04.457] Pose: 0 Name: Imiquimod Energy: -106.44 RMSD: 0
[Info: 14:26:04.459] Added ligand: Imiquimod 9 -106.44
[Info: 14:26:04.461] Beginning run 10 out of 10.
[Info: 14:26:04.463] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 14:26:04.464] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 14:26:04.472] Reading 626 values.
[Info: 14:26:04.473] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 14:26:04.500] Reading 2378 values.
[Info: 14:26:04.501] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 14:26:04.522] Reading 1868 values.
[Info: 14:26:04.523] We are docking from the current active ligand: Imiquimod
[Info: 14:26:04.526] Cavity information found in workspace.
[Info: 14:26:04.527] Shared cavity grid found. Reusing it.
[Info: 14:26:04.585] Turning off construction of new poses. (iteration: 1)
[Info: 14:26:05.153] Iteration: 10. Lowest Energy: -102.367.
[Info: 14:26:05.543] Iteration: 50. Lowest Energy: -102.839.
[Info: 14:26:05.645] Iteration: 60. Lowest Energy: -102.957.
[Info: 14:26:05.742] Iteration: 70. Lowest Energy: -102.98.
[Info: 14:26:06.203] Iteration: 130. Lowest Energy: -102.986.
[Info: 14:26:06.278] Iteration: 140. Lowest Energy: -103.022.
[Info: 14:26:06.414] Iteration: 160. Lowest Energy: -103.036.
[Info: 14:26:06.538] Iteration: 180. Lowest Energy: -103.037.
[Info: 14:26:06.604] Iteration: 190. Lowest Energy: -103.043.
[Info: 14:26:06.666] Iteration: 200. Lowest Energy: -103.099.
[Info: 14:26:06.825] Iteration: 230. Lowest Energy: -103.102.
[Info: 14:26:06.894] Iteration: 240. Lowest Energy: -103.105.
[Info: 14:26:06.993] Iteration: 260. Lowest Energy: -103.108.
[Info: 14:26:07.053] Iteration: 270. Lowest Energy: -103.109.
[Info: 14:26:07.138] Iteration: 290. Lowest Energy: -103.11.
[Info: 14:26:07.217] Iteration: 310. Lowest Energy: -103.11.
[Info: 14:26:07.261] Iteration: 320. Lowest Energy: -103.112.
[Info: 14:26:07.309] Iteration: 330. Lowest Energy: -103.113.
[Info: 14:26:07.346] Iteration: 340. Lowest Energy: -103.12.
[Info: 14:26:07.415] Iteration: 360. Lowest Energy: -103.121.
[Info: 14:26:07.540] Iteration: 400. Lowest Energy: -103.122.
[Info: 14:26:07.613] Iteration: 420. Lowest Energy: -103.122.
[Info: 14:26:08.018] Docking run finished (maximum iterations reached).
[Info: 14:26:08.021] Pose: 0 Name: Imiquimod Energy: -103.122 RMSD: 0
[Info: 14:26:08.024] Added ligand: Imiquimod 10 -103.122
[Info: 14:26:08.025] All runs finished.
[Info: 14:26:08.039] == Postprocessing: Imiquimod [1/5] ==
[Info: 14:26:12.452] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 14:26:51.195] -> Energy before/after (diff): -115.86/-115.937 (-0.0771569)
[Info: 14:26:51.242] Determining optimal h-bond configurations for ligand/receptor
(4 bonds).
[Info: 14:26:51.294] -> Initial Energy: -115.937.
[Info: 14:26:51.295] -> HBond energy before orientation: -7.42847. (Geometry not
taken into account for rotatable hbond donors)
[Info: 14:26:51.295] -> HBond energy after orientation: -7.04963. (With full
geometric penalty). Difference: 0.378835.
[Info: 14:26:51.298] == Postprocessing: Imiquimod [2/5] ==
[Info: 14:26:55.816] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 14:27:34.596] -> Energy before/after (diff): -107.793/-108.656 (-0.863139)
[Info: 14:27:34.643] Determining optimal h-bond configurations for ligand/receptor
(4 bonds).
[Info: 14:27:34.688] -> Initial Energy: -108.656.
[Info: 14:27:34.690] -> HBond energy before orientation: -7.08811. (Geometry not
taken into account for rotatable hbond donors)
[Info: 14:27:34.691] -> HBond energy after orientation: -5.89477. (With full
geometric penalty). Difference: 1.19334.
[Info: 14:27:34.695] == Postprocessing: Imiquimod [3/5] ==
[Info: 14:27:39.189] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 14:28:18.049] -> Energy before/after (diff): -108.294/-108.658 (-0.36376)
[Info: 14:28:18.096] Determining optimal h-bond configurations for ligand/receptor
(5 bonds).
[Info: 14:28:18.145] -> Initial Energy: -108.658.
[Info: 14:28:18.147] -> HBond energy before orientation: -8.72132. (Geometry not
taken into account for rotatable hbond donors)
[Info: 14:28:18.148] -> HBond energy after orientation: -4.95578. (With full
geometric penalty). Difference: 3.76554.
[Info: 14:28:18.152] == Postprocessing: Imiquimod [4/5] ==
[Info: 14:28:22.602] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 14:29:01.615] -> Energy before/after (diff): -104.019/-104.667 (-0.647945)
[Info: 14:29:01.662] Determining optimal h-bond configurations for ligand/receptor
(1 bonds).
[Info: 14:29:01.709] -> No change
[Info: 14:29:01.714] == Postprocessing: Imiquimod [5/5] ==
[Info: 14:29:06.243] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 14:29:44.900] -> Energy before/after (diff): -96.1434/-98.5882 (-2.44481)
[Info: 14:29:44.946] Determining optimal h-bond configurations for ligand/receptor
(5 bonds).
[Info: 14:29:44.995] -> Initial Energy: -98.5882.
[Info: 14:29:44.997] -> HBond energy before orientation: -8.30569. (Geometry not
taken into account for rotatable hbond donors)
[Info: 14:29:44.998] -> HBond energy after orientation: -5.80569. (With full
geometric penalty). Difference: 2.5.
[Info: 14:29:45.003] Saving poses in dir:D:/Imiquimod docking/
[Info: 14:29:50.122] Saving pose: [00]Imiquimod.mvdml
[Info: 14:29:50.126] Saving file: D:/Imiquimod docking/[00]Imiquimod.mvdml
[Info: 14:29:50.142] Saved ligand: [00]Imiquimod.mvdml Imiquimod -114.53 -115.558
-88.4392 2
[Info: 14:29:50.143] Saving pose: [01]Imiquimod.mvdml
[Info: 14:29:50.144] Saving file: D:/Imiquimod docking/[01]Imiquimod.mvdml
[Info: 14:29:50.203] Saved ligand: [01]Imiquimod.mvdml Imiquimod -106.68 -107.463
-82.2386 2
[Info: 14:29:50.205] Saving pose: [02]Imiquimod.mvdml
[Info: 14:29:50.206] Saving file: D:/Imiquimod docking/[02]Imiquimod.mvdml
[Info: 14:29:50.214] Saved ligand: [02]Imiquimod.mvdml Imiquimod -106.44 -104.66
-77.6374 2
[Info: 14:29:50.215] Saving pose: [03]Imiquimod.mvdml
[Info: 14:29:50.216] Saving file: D:/Imiquimod docking/[03]Imiquimod.mvdml
[Info: 14:29:50.225] Saved ligand: [03]Imiquimod.mvdml Imiquimod -103.003 -104.667
-79.753 2
[Info: 14:29:50.226] Saving pose: [04]Imiquimod.mvdml
[Info: 14:29:50.227] Saving file: D:/Imiquimod docking/[04]Imiquimod.mvdml
[Info: 14:29:50.238] Saved ligand: [04]Imiquimod.mvdml Imiquimod -98.9399 -91.3282
-63.0436 2
[Info: 14:29:50.239] Adding output file: D:/Imiquimod
docking/DockingResults.mvdresults
[Info: 14:29:50.307] Releasing memory for 1 grids
[Info: 14:29:50.325] Script finished.
[Info: 14:29:50.327]
[Info: 14:29:50.328] Import the results file into MVD by:
[Info: 14:29:50.329] 1) selecting 'Import Docking Results (*.mvdresults)...' from
the file menu
[Info: 14:29:50.330] 2) or dragging and dropping the results file onto the MVD
application
[Info: 14:29:50.331]
[Info: 14:29:50.332] (Hint: you can drag the icon below onto the main application
to inspect the results.)
[Info: 14:29:50.333]
[Info: 14:29:50.334] It is safe to close this window now
[Info: 14:49:41.671] User pressed stop...
[Info: 14:49:41.671] Trying to close script interface...