|
|
| Line 26: |
Line 26: |
| | |- | | |- |
| | | | |
| − | | <center>2020.5.20, Laverty</center> | + | | <center>2020.3.30, Laverty</center> |
| | | <center>GA=10 Grid_size(x=15A, y=15A, z=15A,</center> | | | <center>GA=10 Grid_size(x=15A, y=15A, z=15A,</center> |
| | | <center>Success 63.95% Scoring 12.94% Sampling 23.11%</center> | | | <center>Success 63.95% Scoring 12.94% Sampling 23.11%</center> |
| | | <center>213.44</center> | | | <center>213.44</center> |
| | | <center>docked AutoDock4.2.6, rescored DOCK6.9</center> | | | <center>docked AutoDock4.2.6, rescored DOCK6.9</center> |
| − | | <center>Nonintegral charges fixed, Protein Gastieger Ligand Gastieger</center> | + | | <center>Protein Gastieger Ligand Gastieger</center> |
| | + | |- |
| | + | |
| | + | | <center>2020.4.8, Laverty</center> |
| | + | | <center>GA=50 Grid_size(x=15A, y=15A, z=15A,</center> |
| | + | | <center>Success 66.54% Scoring 19.65% Sampling 13.81%</center> |
| | + | | <center>798.35</center> |
| | + | | <center>docked AutoDock4.2.6, rescored DOCK6.9</center> |
| | + | | <center>Protein Gastieger Ligand Gastieger</center> |
| | + | |- |
| | + | |
| | + | | <center>2020.4.16, Laverty</center> |
| | + | | <center>GA=50 Grid_size(x=15A, y=15A, z=15A,</center> |
| | + | | <center>Success 66.44% Scoring 20.23% Sampling 13.33%</center> |
| | + | | <center>789.15</center> |
| | + | | <center>docked AutoDock4.2.6, rescored DOCK6.9</center> |
| | + | | <center>Protein AM1BCC Ligand Gastieger</center> |
| | |- | | |- |
| | | | |
| Date, Author
|
Experiment
|
Results
|
Timing (s)
|
DOCK Version
|
Notes
|
| 2020.7.N/A, Laverty
|
GA=10 Grid_size(x=22.5A, y=22.5A, z=22.5A,
|
Success 58.1% Scoring 17.8% Sampling 24.1%
|
|
docked AutoDock4.2.6, rescored DOCK6.9
|
Protein am1bcc Ligand Gastieger-
|
| 2020.5.20, Laverty
|
GA=10 Grid_size(x=15A, y=15A, z=15A,
|
Success 65.7% Scoring 0% Sampling 34.3%
|
263
|
docked AutoDock4.2.6, rescored DOCK6.9
|
Nonintegral charges fixed, Protein am1bcc Ligand Gastieger
|
| 2020.3.30, Laverty
|
GA=10 Grid_size(x=15A, y=15A, z=15A,
|
Success 63.95% Scoring 12.94% Sampling 23.11%
|
213.44
|
docked AutoDock4.2.6, rescored DOCK6.9
|
Protein Gastieger Ligand Gastieger
|
| 2020.4.8, Laverty
|
GA=50 Grid_size(x=15A, y=15A, z=15A,
|
Success 66.54% Scoring 19.65% Sampling 13.81%
|
798.35
|
docked AutoDock4.2.6, rescored DOCK6.9
|
Protein Gastieger Ligand Gastieger
|
| 2020.4.16, Laverty
|
GA=50 Grid_size(x=15A, y=15A, z=15A,
|
Success 66.44% Scoring 20.23% Sampling 13.33%
|
789.15
|
docked AutoDock4.2.6, rescored DOCK6.9
|
Protein AM1BCC Ligand Gastieger
|
| 2020.5.19, Laverty
|
GA=10 Grid_size(x=15A, y=15A, z=15A,
|
Success 64.6% Scoring 0% Sampling 35.4%
|
151.22
|
docked AutoDock4.2.6, rescored DOCK6.9
|
default grid size, Protein am1bcc Ligand Gastieger
|
| 2020.7.30, Laverty
|
GA=10 Grid_size(x=22.5A, y=22.5A, z=22.5A,
|
Success 58.1% Scoring 17.8% Sampling 24.1%
|
152.00
|
docked AutoDock4.2.6, rescored DOCK6.9
|
Protein Amber Ligand Gasteiger
|
| 2020.5.19, Laverty
|
GA=10 Grid_size(DOCK6 grid size)
|
Success 28.38% Scoring 0% Sampling 71.62%
|
72.37
|
docked AutoDock4.2.6, rescored DOCK6.9
|
default DOCK grid size, Protein Amber Ligand Gastieger
|
