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-0-6788ab5c
Name           : vsw_6-DOCK_SP_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_SP_1-001
JobSchrodinger : C:\Program Files\Schrodinger2023-4
Commandline    : C:\Program Files\Schrodinger2023-4\glide.exe -RESTART vsw_6-DOCK_SP_1-001.in -HOST localhost
StartTime      : 2025-01-16-11:46:52
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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
  
  Penalizing non-planar amide torsions 
  
 Number of rotatable bonds            3
 Using templates for ring conformations.

GlideScore version SP5.0 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 SP5.0 parameters
Postdocking minimization:   5 poses; CvdW cutoffs   100.0 kcal/mol for min,     0.0 kcal/mol for report.
GlideScore(   -3.94)+Epik State Penalty(    0.00) =    -3.94 kcal/mol
DOCKING RESULTS FOR LIGAND        1 (SANC00182_minRM1.pdb)
Best Emodel=   -24.14 E=   -19.88 Eint=     1.04 GlideScore=    -3.94
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            5
 Using templates for ring conformations.
GlideScore(   -3.76)+Epik State Penalty(    0.00) =    -3.76 kcal/mol
DOCKING RESULTS FOR LIGAND        2 (SANC00205_minRM1.pdb)
Best Emodel=   -14.42 E=   -14.39 Eint=     3.19 GlideScore=    -3.76
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            6
 Using templates for ring conformations.
GlideScore(   -4.22)+Epik State Penalty(    0.00) =    -4.22 kcal/mol
DOCKING RESULTS FOR LIGAND        3 (SANC00225_minRM1.pdb)
Best Emodel=   -34.16 E=   -25.88 Eint=     9.08 GlideScore=    -4.22
GLIDE WARNING: The above ligand had one or more atoms outside the grid box during energy evaluation or minimization.
42 out of 122918 energy evaluations were affected.
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            2
 Using templates for ring conformations.
GlideScore(   -3.32)+Epik State Penalty(    0.00) =    -3.32 kcal/mol
DOCKING RESULTS FOR LIGAND        4 (SANC00256_minRM1.pdb)
Best Emodel=   -24.13 E=   -20.59 Eint=     2.76 GlideScore=    -3.32
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            6
 Using templates for ring conformations.
NO VALID POSES AFTER MINIMIZATION: SKIPPING.
Ligand #      5(SANC00268_minRM1.pdb)
SKIP LIG        5 (SANC00268_minRM1.pdb): GRID-ENERGY MIN FAILED
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            0
 Using templates for ring conformations.
GlideScore(   -1.43)+Epik State Penalty(    0.00) =    -1.43 kcal/mol
DOCKING RESULTS FOR LIGAND        6 (SANC00304_minRM1.pdb)
Best Emodel=   -14.69 E=   -13.62 Eint=     0.00 GlideScore=    -1.43
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            2
 Using templates for ring conformations.
NO VALID POSES AFTER MINIMIZATION: SKIPPING.
Ligand #      7(SANC00332_minRM1.pdb)
SKIP LIG        7 (SANC00332_minRM1.pdb): GRID-ENERGY MIN FAILED
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            6
 Using templates for ring conformations.
NO VALID POSES AFTER MINIMIZATION: SKIPPING.
Ligand #      8(SANC00344_minRM1.pdb)
SKIP LIG        8 (SANC00344_minRM1.pdb): GRID-ENERGY MIN FAILED
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            8
 Using templates for ring conformations.
NO VALID POSES AFTER MINIMIZATION: SKIPPING.
Ligand #      9(SANC00355_minRM1.pdb)
SKIP LIG        9 (SANC00355_minRM1.pdb): GRID-ENERGY MIN FAILED
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            3
 Using templates for ring conformations.
GlideScore(   -1.26)+Epik State Penalty(    0.00) =    -1.26 kcal/mol
DOCKING RESULTS FOR LIGAND       10 (SANC00425_minRM1.pdb)
Best Emodel=   -19.07 E=   -17.87 Eint=     1.22 GlideScore=    -1.26
GLIDE WARNING: The above ligand had one or more atoms outside the grid box during energy evaluation or minimization.
17 out of 39677 energy evaluations were affected.
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            3
 Failed to generate ring conformations.
 Will use conformations from input structure.
 set bad on ringconf
  DO  NOTRINGCONF
GlideScore(   -4.13)+Epik State Penalty(    0.00) =    -4.13 kcal/mol
DOCKING RESULTS FOR LIGAND       11 (SANC00555_minRM1.pdb)
Best Emodel=   -31.57 E=   -25.45 Eint=     0.27 GlideScore=    -4.13
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            4
 Using templates for ring conformations.
GlideScore(   -3.43)+Epik State Penalty(    0.00) =    -3.43 kcal/mol
DOCKING RESULTS FOR LIGAND       12 (SANC00609_minRM1.pdb)
Best Emodel=   -25.89 E=   -22.58 Eint=     4.04 GlideScore=    -3.43
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            4
 Failed to generate ring conformations.
 Will use conformations from input structure.
 set bad on ringconf
  DO  NOTRINGCONF
GlideScore(   -3.81)+Epik State Penalty(    0.00) =    -3.81 kcal/mol
DOCKING RESULTS FOR LIGAND       13 (SANC00661_minRM1.pdb)
Best Emodel=   -10.25 E=    -9.47 Eint=     7.56 GlideScore=    -3.81
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            2
 Using templates for ring conformations.
GlideScore(   -4.42)+Epik State Penalty(    0.00) =    -4.42 kcal/mol
DOCKING RESULTS FOR LIGAND       14 (SANC00802_minRM1.pdb)
Best Emodel=    -7.72 E=    -6.70 Eint=     0.08 GlideScore=    -4.42
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            1
 Failed to generate ring conformations.
 Will use conformations from input structure.
 set bad on ringconf
  DO  NOTRINGCONF
GlideScore(   -4.37)+Epik State Penalty(    0.00) =    -4.37 kcal/mol
DOCKING RESULTS FOR LIGAND       15 (SANC00871_minRM1.pdb)
Best Emodel=   -26.80 E=   -21.43 Eint=     0.41 GlideScore=    -4.37
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            3
 Failed to generate ring conformations.
 Will use conformations from input structure.
 set bad on ringconf
  DO  NOTRINGCONF
NO VALID POSES AFTER MINIMIZATION: SKIPPING.
Ligand #     16(SANC00932_minRM1.pdb)
SKIP LIG       16 (SANC00932_minRM1.pdb): GRID-ENERGY MIN FAILED
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            3
 Using templates for ring conformations.
GlideScore(   -4.49)+Epik State Penalty(    0.00) =    -4.49 kcal/mol
DOCKING RESULTS FOR LIGAND       17 (SANC01025_minRM1.pdb)
Best Emodel=   -25.42 E=   -18.84 Eint=     1.21 GlideScore=    -4.49
Calling OPLS_2005 atomtyping ...
Finished parameter assignment
 Number of rotatable bonds            2
 Using templates for ring conformations.
NO VALID POSES AFTER MINIMIZATION: SKIPPING.
Ligand #     18(SANC01026_minRM1.pdb)
SKIP LIG       18 (SANC01026_minRM1.pdb): GRID-ENERGY MIN FAILED

Glide is executing the glide_sort command.
Command used is:
  C":\Program Files\Schrodinger2023-4\utilities\glide_sort" -n 18 -o "vsw_6-DOCK_SP_1-001_lib.maegz"  -norecep -hbond_cut 0.00 -cvdw_cut 0.00 -metal_cut 10.00 -gscore_cut 100.00 -dscore_cut 100.00 "vsw_6-DOCK_SP_1-001_raw.maegz"
                                  Glide Sort                                  
------------------------------------------------------------------------------
REPORT OF BEST 12 POSES

The sorted ligand structures were written to the file:
    vsw_6-DOCK_SP_1-001_lib.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_SP_1-001_lib.maegz was written.

Exiting Glide
Date: Thursday, January 16 2025, at 11:47:04 Pakistan Standard Time
CPU time (s): 5.7 user, 0.6 system, 9.1 real
Total elapsed time = 9 seconds
[running at reduced cpu priority]
