Difference between revisions of "DOCK Benchmarking"

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'''ABBREVIATIONS:'''
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PR = Pose Reproduction
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VS = Virtual Screening
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desc = Descriptor Score
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Grid = Grid Score
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MG = Multi Grid Score
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 +
Ph4 = Pharmacophore Score
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HUN = Hungarian RMSD Score
 +
 +
TAN = Tanimoto Score
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VO = Volume Overlap Score
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 +
''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"
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{| align="center" border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:95%"
 
{| align="center" border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:95%"
 
|- style="background:cornflowerblue"
 
|- style="background:cornflowerblue"
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−
| <center>2015.11.02, Yuchen</center>
+
| <center>2015.11.01, Yuchen</center>
 
| <center>PR, Grid</center>
 
| <center>PR, Grid</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, Ph4</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_Ph4</center>
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| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_VO</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+1Ph4</center>
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| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+10Ph4</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid-1VO</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid-20VO</center>
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| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid-1TAN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid-20TAN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+1HUN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+10HUN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+1Ph4-1VO</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+5Ph4-10VO</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+1Ph4-1TAN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+5Ph4-10TAN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+1Ph4+1HUN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid+5Ph4+5HUN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid-1VO-1TAN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid-10VO-10TAN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid-1VO+1HUN</center>
 +
| <center>-</center>
 +
| <center>-</center>
 +
| <center>DOCK6.8.2015.10.30</center>
 +
| <center>-</center>
 +
|-
 +
 +
 +
| <center>2015.11.01, Yuchen</center>
 +
| <center>PR, desc_1Grid-10VO+5HUN</center>
 
| <center>-</center>
 
| <center>-</center>
 
| <center>-</center>
 
| <center>-</center>

Revision as of 13:41, 2 November 2015

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
DOCK Version
Notes
2015.11.01, Yuchen
PR, Grid
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, Ph4
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_Ph4
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_VO
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+1Ph4
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+10Ph4
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid-1VO
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid-20VO
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid-1TAN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid-20TAN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+1HUN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+10HUN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+1Ph4-1VO
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+5Ph4-10VO
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+1Ph4-1TAN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+5Ph4-10TAN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+1Ph4+1HUN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid+5Ph4+5HUN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid-1VO-1TAN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid-10VO-10TAN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid-1VO+1HUN
-
-
DOCK6.8.2015.10.30
-
2015.11.01, Yuchen
PR, desc_1Grid-10VO+5HUN
-
-
DOCK6.8.2015.10.30
-
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