Glide version 101132 (mmshare version 64132)
mmshare         fe6f4b4e17
glide-src       caa4c59e65
psp-src         86ad505f80
macromodel-src  a1e2893b06
epik-src        dac97ffddd

Copyright (c) Schrodinger, LLC.
All Rights Reserved.

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JobId          : LAPTOP-ML27RQMS-0-6788ab7f
Name           : vsw_6-DOCK_XP_1-001
Program        : Glide
Version        : 2023-4 build 132
Host           : LAPTOP-ML27RQMS
Dir            : F:\human metapeunomia virus projects\Database\4 Drugs\5 phosphoprotein\vsw_6
HostEntry      : localhost
JobHost        : LAPTOP-ML27RQMS
JobDir         : C:\Users\Abbas Khan\AppData\Local\Schrodinger\tmp\vsw_6-DOCK_XP_1-001
JobSchrodinger : C:\Program Files\Schrodinger2023-4
Commandline    : C:\Program Files\Schrodinger2023-4\glide.exe -RESTART vsw_6-DOCK_XP_1-001.in -HOST localhost
StartTime      : 2025-01-16-11:47:28
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[running at reduced cpu priority]
 VdW radii of ligand atoms scaled by   0.800000000000000     
 Charge cutoff for polarity   0.150000000000000     
 After readscreen, (nx, ny, nz) = (          26 ,           26 ,           26 ).
  Receptor setup: (nsites, nx, ny, nz, bsize)=(         125 ,           26 , 
          26 ,           26 ,    1.00000000000000      ).
 Screening setup finished.
 DOCKMAIN: getting receptor.
  DOCKMAIN after grid: (nx, ny, nz) = (          72 ,           72 , 
          72 ).
 DOCKMAIN: Grid setup finished
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
  
  Penalizing non-planar amide torsions 
  
 Number of rotatable bonds            3
 Using templates for ring conformations.
Glide Extra Precision Mode active.

GlideScore version XP5.0 will be used

  
 Buried polar penalty      0.000
 Coulomb vdW cutoff        0.000
 H bond cutoff             0.000
 Metal-ligand cutoff      10.000
Assigning GlideScore XP5.0 parameters
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-p
  
Full force-field refinement in receptor field for up to   10 poses
    6 poses will be postminimized for this ligand
Reporting postminimized pose   3 GlideScore =     -3.278
GlideScore(   -3.28)+Epik State Penalty(    0.00) =    -3.28 kcal/mol
DOCKING RESULTS FOR LIGAND        1 (SANC00182_minRM1.pdb)
Best XP pose:     1;  GlideScore =     -3.28 Emodel =    -20.87 E =    -19.84 Eint =     3.21
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            5
 Using templates for ring conformations.
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-t
  
   10 poses will be postminimized for this ligand
Reporting postminimized pose   3 GlideScore =     -2.829
GlideScore(   -2.83)+Epik State Penalty(    0.00) =    -2.83 kcal/mol
DOCKING RESULTS FOR LIGAND        2 (SANC00205_minRM1.pdb)
Best XP pose:    12;  GlideScore =     -2.83 Emodel =    -21.47 E =    -20.14 Eint =     2.51
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            6
 Using templates for ring conformations.
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-p
  
    7 poses will be postminimized for this ligand
Reporting postminimized pose   7 GlideScore =     -3.816
GlideScore(   -3.82)+Epik State Penalty(    0.00) =    -3.82 kcal/mol
DOCKING RESULTS FOR LIGAND        3 (SANC00225_minRM1.pdb)
Best XP pose:    16;  GlideScore =     -3.82 Emodel =    -28.60 E =    -23.97 Eint =     0.51
GLIDE WARNING: The above ligand had one or more atoms outside the grid box during energy evaluation or minimization.
289 out of 4687353 energy evaluations were affected.
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            2
 Using templates for ring conformations.
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-p
  
    2 poses will be postminimized for this ligand
Reporting postminimized pose   2 GlideScore =     -1.158
GlideScore(   -1.16)+Epik State Penalty(    0.00) =    -1.16 kcal/mol
DOCKING RESULTS FOR LIGAND        4 (SANC00256_minRM1.pdb)
Best XP pose:     3;  GlideScore =     -1.16 Emodel =    -24.82 E =    -20.35 Eint =     0.55
GLIDE WARNING: The above ligand had one or more atoms outside the grid box during energy evaluation or minimization.
1 out of 1256087 energy evaluations were affected.
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            0
 Using templates for ring conformations.
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
    5 poses will be postminimized for this ligand
Reporting postminimized pose   1 GlideScore =      1.280
GlideScore(    1.28)+Epik State Penalty(    0.00) =     1.28 kcal/mol
DOCKING RESULTS FOR LIGAND        5 (SANC00304_minRM1.pdb)
Best XP pose:     1;  GlideScore =      1.28 Emodel =    -13.97 E =    -13.67 Eint =     0.00
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            3
 Using templates for ring conformations.
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-p
  
    7 poses will be postminimized for this ligand
Reporting postminimized pose   5 GlideScore =      0.303
GlideScore(    0.30)+Epik State Penalty(    0.00) =     0.30 kcal/mol
DOCKING RESULTS FOR LIGAND        6 (SANC00425_minRM1.pdb)
Best XP pose:    17;  GlideScore =      0.30 Emodel =    -14.65 E =    -19.17 Eint =     2.37
GLIDE WARNING: The above ligand had one or more atoms outside the grid box during energy evaluation or minimization.
340 out of 1518026 energy evaluations were affected.
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            3
 Failed to generate ring conformations.
 Will use conformations from input structure.
 set bad on ringconf
  DO  NOTRINGCONF
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-p
  
    2 poses will be postminimized for this ligand
Reporting postminimized pose   1 GlideScore =     -4.334
GlideScore(   -4.33)+Epik State Penalty(    0.00) =    -4.33 kcal/mol
DOCKING RESULTS FOR LIGAND        7 (SANC00555_minRM1.pdb)
Best XP pose:     3;  GlideScore =     -4.33 Emodel =    -23.66 E =    -19.26 Eint =     2.39
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            4
 Using templates for ring conformations.
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-p
  
    3 poses will be postminimized for this ligand
Reporting postminimized pose   3 GlideScore =     -1.171
GlideScore(   -1.17)+Epik State Penalty(    0.00) =    -1.17 kcal/mol
DOCKING RESULTS FOR LIGAND        8 (SANC00609_minRM1.pdb)
Best XP pose:     2;  GlideScore =     -1.17 Emodel =    -26.23 E =    -22.56 Eint =     1.50
GLIDE WARNING: The above ligand had one or more atoms outside the grid box during energy evaluation or minimization.
3 out of 2972844 energy evaluations were affected.
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            4
 Failed to generate ring conformations.
 Will use conformations from input structure.
 set bad on ringconf
  DO  NOTRINGCONF
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-p
  
    1 poses will be postminimized for this ligand
Reporting postminimized pose   1 GlideScore =     -1.977
GlideScore(   -1.98)+Epik State Penalty(    0.00) =    -1.98 kcal/mol
DOCKING RESULTS FOR LIGAND        9 (SANC00661_minRM1.pdb)
Best XP pose:     1;  GlideScore =     -1.98 Emodel =    -16.85 E =    -20.49 Eint =     9.99
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            2
 Using templates for ring conformations.
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-t
  
    2 poses will be postminimized for this ligand
Reporting postminimized pose   1 GlideScore =     -2.664
GlideScore(   -2.66)+Epik State Penalty(    0.00) =    -2.66 kcal/mol
DOCKING RESULTS FOR LIGAND       10 (SANC00802_minRM1.pdb)
Best XP pose:    16;  GlideScore =     -2.66 Emodel =     -6.67 E =     -6.85 Eint =     0.02
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            1
 Failed to generate ring conformations.
 Will use conformations from input structure.
 set bad on ringconf
  DO  NOTRINGCONF
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-p
  
    2 poses will be postminimized for this ligand
Reporting postminimized pose   1 GlideScore =     -2.959
GlideScore(   -2.96)+Epik State Penalty(    0.00) =    -2.96 kcal/mol
DOCKING RESULTS FOR LIGAND       11 (SANC00871_minRM1.pdb)
Best XP pose:     1;  GlideScore =     -2.96 Emodel =    -24.60 E =    -21.42 Eint =     0.37
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 limit ligand cpu time to    240.000000000000     
 Number of rotatable bonds            3
 Using templates for ring conformations.
Glide Extra Precision Mode active.
For Glide Extra Precision mode, will use maxref = 800
 Use grow mode-t
  
    3 poses will be postminimized for this ligand
Reporting postminimized pose   2 GlideScore =     -3.122
GlideScore(   -3.12)+Epik State Penalty(    0.00) =    -3.12 kcal/mol
DOCKING RESULTS FOR LIGAND       12 (SANC01025_minRM1.pdb)
Best XP pose:    31;  GlideScore =     -3.12 Emodel =    -15.51 E =    -13.47 Eint =     0.04

Glide is executing the glide_sort command.
Command used is:
  C":\Program Files\Schrodinger2023-4\utilities\glide_sort" -n 12 -o "vsw_6-DOCK_XP_1-001_pv.maegz"   -hbond_cut 0.00 -cvdw_cut 0.00 -metal_cut 10.00 -gscore_cut 100.00 -dscore_cut 100.00 "vsw_6-DOCK_XP_1-001_raw.maegz"
                                  Glide Sort                                  
------------------------------------------------------------------------------
REPORT OF BEST 12 POSES

The receptor and sorted ligand structures were written to the Pose Viewer file:
    vsw_6-DOCK_XP_1-001_pv.maegz

Final rankings based on original docking score.

0 poses were rejected by the energy filters,
    Coul+vdw Energy    <=     0.0
    Hbond Interaction  <=     0.0
    Metal Interaction  <=    10.0
    GlideScore         <=   100.0
    Docking Score      <=   100.0
(If any of the above properties is not defined for a given pose,
 the corresponding filter is not applied to that pose.)

[running at reduced cpu priority]

glide_sort command succeeded.  Pose file vsw_6-DOCK_XP_1-001_pv.maegz was written.

Exiting Glide
Date: Thursday, January 16 2025, at 11:48:56 Pakistan Standard Time
CPU time (s): 80.5 user, 0.8 system, 85.3 real
Total elapsed time = 85 seconds (1 minutes, 25 seconds)
[running at reduced cpu priority]
