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| − | | <center>2020.05.04, Scott</center> | + | | <center>2020.08.16, Scott</center> |
| | | <center>Flexible Docking</center> | | | <center>Flexible Docking</center> |
| | | <center>Success 74.11% Scoring 17.55% Sampling 8.34%</center> | | | <center>Success 74.11% Scoring 17.55% Sampling 8.34%</center> |
Revision as of 11:21, 16 August 2020
ABBREVIATIONS:
PR = Pose Reproduction
VS = Virtual Screening
desc = Descriptor Score
Grid = Grid Score
MG = Multi Grid Score
Ph4 = Pharmacophore Score
HUN = Hungarian RMSD Score
TAN = Tanimoto Score
VO = Volume Overlap Score
Example for combination of scoring functions: desc_1Grid+5Ph4-10VO means descriptor score using combination "Descriptor Score = 1 * Grid Score + 5 * Pharmacophore Socre - 10 * Volume Overlap Score"
| Date, Author
|
Experiment
|
Results
|
Timing (s)
|
DOCK Version
|
Notes
|
| 2015.11.01, Yuchen
|
PR, Grid
|
Success 73.1% Scoring 17.5% Sampling 9.4%
|
263
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, Ph4
|
Success 94.5% Scoring 1.8% Sampling 3.6%
|
1029
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_Ph4
|
Success 94.5% Scoring 1.8% Sampling 3.6%
|
1077
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_VO
|
Success 80.6% Scoring 4.1% Sampling 160 15.3%
|
745
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.06, Yuchen
|
PR, desc_-40VO
|
Success 99.8% Scoring 0 Sampling 0.2%
|
702
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1Ph4
|
Success 83.8% Scoring 11.1% Sampling 5.1%
|
1248
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+10Ph4
|
Success 98.1% Scoring 1.2% Sampling 0.7%
|
1168
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-1VO
|
Success 74.8% Scoring 15.8% Sampling 9.4%
|
1037
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-20VO
|
Success 89.5% Scoring 6.8% Sampling 3.7%
|
1027
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.06, Yuchen
|
PR, desc_1Grid-40VO
|
Success 95% Scoring 2.8% Sampling 2.2%
|
1003
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-1TAN
|
Success 71.1% Scoring 16.3% Sampling 12.6%
|
5932
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-20TAN
|
Success 72.1% Scoring 16.2% Sampling 11.7%
|
5992
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1HUN
|
Success 85.8% Scoring 10.2% Sampling 4%
|
2949
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+10HUN
|
Success 98.6% Scoring 4 0.4% Sampling 1%
|
2204
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1Ph4-1VO
|
Success 84.3% Scoring 12.2% Sampling 3.5%
|
1951
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+5Ph4-10VO
|
Success 96.7% Scoring 2.4% Sampling 0.9%
|
1876
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1Ph4-1TAN
|
Success 81.8% Scoring 10.8% Sampling 7.4%
|
6539
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+5Ph4-10TAN
|
Success 92.2% Scoring 3.9% Sampling 3.8%
|
6366
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1Ph4+1HUN
|
Success 90.7% Scoring 6% Sampling 3.3%
|
3612
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+5Ph4+5HUN
|
Success 97.9% Scoring 0.3% Sampling 1.8%
|
3059
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-1VO-1TAN
|
Success 74% Scoring 15.3% Sampling 10.6%
|
6489
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-10VO-10TAN
|
Success 82.1% Scoring 10.2% Sampling 7.8%
|
6456
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-1VO+1HUN
|
Success 86.3% Scoring 9.4% Sampling 4.3%
|
3555
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-10VO+5HUN
|
Success 97.5% Scoring 0.7% Sampling 1.8%
|
2946
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.04, Yuchen
|
Rescoring, Hawkins_GBSA
|
Success 71.8% Scoring 18.8% Sampling 9.4%
|
-
|
DOCK6.8.2015.10.30
|
-
|
| 2020.05.04, Scott
|
Flexible Docking
|
Success 72.96% Scoring 19.08% Sampling 7.96%
|
132.72
|
DOCK6.9.release
|
Used the Long-40 core
|
| 2020.08.16, Scott
|
Flexible Docking
|
Success 74.11% Scoring 17.55% Sampling 8.34%
|
100.62
|
DOCK6.9.release
|
Used the Long-40 core, Simplex Minimized
|
