Difference between revisions of "De novo Benchmarking"

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|- style="background:cornflowerblue"
 
|- style="background:cornflowerblue"
 
| <center>'''Date, Author'''</center>
 
| <center>'''Date, Author'''</center>
 +
| <center>'''Scoring Function'''</center>
 
| <center>'''Sampling Method'''</center>
 
| <center>'''Sampling Method'''</center>
 
| <center>'''Average # Built'''</center>
 
| <center>'''Average # Built'''</center>
−
{| align="center" border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:95%"
+
| <center>'''Average # Unique'''</center>
−
|- style="background:cornflowerblue"
+
| <center>'''% Chem Identity Built'''</center>
−
| <center>'''Date, Author'''</center>
+
| <center>'''% Pose Identity Built'''</center>
−
| <center>'''Experiment'''</center>
+
| <center>'''% Pose Identity Unique'''</center>
−
| <center>'''Results'''</center>
 
 
| <center>'''Timing (s)'''</center>
 
| <center>'''Timing (s)'''</center>
−
| <center>'''DOCK Version'''</center>
+
| <center>'''dn DOCK Version'''</center>
−
| <center>'''Notes'''</center>
 
 
|-
 
|-
  
  
−
| <center>2015.11.01, Yuchen</center>
+
| <center>dn paper-2017, BFochtman, WJAllen</center>
−
| <center>PR, Grid</center>
+
| <center>SGE</center>
−
| <center>Success 73.1% Scoring 17.5% Sampling 9.4%</center>
+
| <center>standard</center>
−
| <center>263</center>
+
| <center>169.6</center>
−
| <center>DOCK6.8.2015.10.30</center>
+
| <center>18.2</center>
−
| <center>-</center>
+
| <center>72.4</center>
 +
| <center>40.6</center>
 +
| <center>27.9</center>
 +
| <center>3,317</center>
 +
| <center>dock.6.7_2015-02-17.denovo_paper.2016.05.04_print</center>
 
|-
 
|-
  
−
 
+
| <center>dn paper-2017, BFochtman, WJAllen</center>
−
| <center>2015.11.01, Yuchen</center>
+
| <center>FPS</center>
−
| <center>PR, Ph4</center>
+
| <center>standard</center>
−
| <center>Success 94.5% Scoring 1.8% Sampling 3.6%</center>
+
| <center>182.1</center>
−
| <center>1029</center>
+
| <center>17.1</center>
−
| <center>DOCK6.8.2015.10.30</center>
+
| <center>72.5</center>
−
| <center>-</center>
+
| <center>43.9</center>
 +
| <center>34.5</center>
 +
| <center>2,995</center>
 +
| <center>dock.6.7_2015-02-17.denovo_paper.2016.05.04_print</center>
 +
|-
 +
| <center>dn paper-2017, BFochtman, WJAllen</center>
 +
| <center>SGE+FMS</center>
 +
| <center>standard</center>
 +
| <center>162.8</center>
 +
| <center>18.1</center>
 +
| <center>73.6</center>
 +
| <center>48.4</center>
 +
| <center>43.1</center>
 +
| <center>2,990</center>
 +
| <center>dock.6.7_2015-02-17.denovo_paper.2016.05.04_print</center>
 +
|-
 +
| <center>dn paper-2017, BFochtman, WJAllen</center>
 +
| <center>MGS+(-50)TAN</center>
 +
| <center>standard</center>
 +
| <center>180.2</center>
 +
| <center>19.8</center>
 +
| <center>84.9</center>
 +
| <center>51.1</center>
 +
| <center>38.5</center>
 +
| <center>14,080</center>
 +
| <center>dock.6.7_2015-02-17.denovo_paper.2016.05.04_print</center>
 
|-
 
|-
−
 
+
| <center>dn paper-2017, BFochtman, WJAllen</center>
−
 
+
| <center>MGE+FPS</center>
−
| <center>2015.11.01, Yuchen</center>
+
| <center>standard</center>
−
| <center>PR, desc_Ph4</center>
+
| <center>149.7</center>
−
| <center>Success 94.5% Scoring 1.8% Sampling 3.6%</center>
+
| <center>18.2</center>
−
| <center>1077</center>
+
| <center>73.9</center>
−
| <center>DOCK6.8.2015.10.30</center>
+
| <center>46.0</center>
−
| <center>-</center>
+
| <center>36.3</center>
 +
| <center>3,327</center>
 +
| <center>dock.6.7_2015-02-17.denovo_paper.2016.05.04_print</center>
 
|-
 
|-
−
| <center>'''Timing (s)'''</center>
+
| <center>dn paper-2017, BFochtman, WJAllen</center>
−
| <center>'''DOCK Version'''</center>
+
| <center>MGE+FPS</center>
−
| <center>'''Notes'''</center>
+
| <center>enhanced</center>
−
| <center>'''
+
| <center>636.7</center>
 +
| <center>38.7</center>
 +
| <center>83.3</center>
 +
| <center>57.3</center>
 +
| <center>46.8</center>
 +
| <center>20,637</center>
 +
| <center>dock.6.7_2015-02-17.denovo_paper.2016.05.04_print</center>
 
|-
 
|-
−
 
+
| <center>2017.09.26_LPrentis</center>
−
 
+
| <center>MGE+FPS</center>
−
| <center>2015.11.01, Yuchen</center>
+
| <center>standard</center>
−
| <center>PR, Grid</center>
+
| <center>140.3</center>
−
| <center>Success 73.1% Scoring 17.5% Sampling 9.4%</center>
+
| <center>17.6</center>
−
| <center>263</center>
+
| <center>73.9</center>
−
| <center>DOCK6.8.2015.10.30</center>
+
| <center>58.0</center>
−
| <center>-</center>
+
| <center>47.5</center>
 +
| <center>2,537.8</center>
 +
| <center>dock6.8_merge_08.02.2017_defaults</center>
 
|-
 
|-
−
 
+
| <center>2017.09.26_LPrentis</center>
−
 
+
| <center>MGE+FPS</center>
−
| <center>2015.11.01, Yuchen</center>
+
| <center>enhanced</center>
−
| <center>PR, Ph4</center>
+
| <center>587.1</center>
−
| <center>Success 94.5% Scoring 1.8% Sampling 3.6%</center>
+
| <center>37.3</center>
−
| <center>1029</center>
+
| <center>81.9</center>
−
| <center>DOCK6.8.2015.10.30</center>
+
| <center>67.2</center>
−
| <center>-</center>
+
| <center>53.2</center>
 +
| <center>14,711.7</center>
 +
| <center>dock6.8_merge_08.02.2017_defaults</center>
 
|-
 
|-
−
 
+
| <center>2018.04.25_LPrentis, YZhou</center>
−
 
+
| <center>MGE+FPS</center>
−
| <center>2015.11.01, Yuchen</center>
+
| <center>standard</center>
−
| <center>PR, desc_Ph4</center>
+
| <center>141.2</center>
−
| <center>Success 94.5% Scoring 1.8% Sampling 3.6%</center>
+
| <center>21.7</center>
−
| <center>1077</center>
+
| <center>71.8</center>
−
| <center>DOCK6.8.2015.10.30</center>
+
| <center>58.8</center>
−
| <center>-</center>
+
| <center>45.8</center>
 +
| <center>3,243.7</center>
 +
| <center>dock6.9_merge_2018.04.09_active_branch</center>
 
|-
 
|-

Latest revision as of 08:54, 26 April 2018

Date, Author
Scoring Function
Sampling Method
Average # Built
Average # Unique
% Chem Identity Built
% Pose Identity Built
% Pose Identity Unique
Timing (s)
dn DOCK Version
dn paper-2017, BFochtman, WJAllen
SGE
standard
169.6
18.2
72.4
40.6
27.9
3,317
dock.6.7_2015-02-17.denovo_paper.2016.05.04_print
dn paper-2017, BFochtman, WJAllen
FPS
standard
182.1
17.1
72.5
43.9
34.5
2,995
dock.6.7_2015-02-17.denovo_paper.2016.05.04_print
dn paper-2017, BFochtman, WJAllen
SGE+FMS
standard
162.8
18.1
73.6
48.4
43.1
2,990
dock.6.7_2015-02-17.denovo_paper.2016.05.04_print
dn paper-2017, BFochtman, WJAllen
MGS+(-50)TAN
standard
180.2
19.8
84.9
51.1
38.5
14,080
dock.6.7_2015-02-17.denovo_paper.2016.05.04_print
dn paper-2017, BFochtman, WJAllen
MGE+FPS
standard
149.7
18.2
73.9
46.0
36.3
3,327
dock.6.7_2015-02-17.denovo_paper.2016.05.04_print
dn paper-2017, BFochtman, WJAllen
MGE+FPS
enhanced
636.7
38.7
83.3
57.3
46.8
20,637
dock.6.7_2015-02-17.denovo_paper.2016.05.04_print
2017.09.26_LPrentis
MGE+FPS
standard
140.3
17.6
73.9
58.0
47.5
2,537.8
dock6.8_merge_08.02.2017_defaults
2017.09.26_LPrentis
MGE+FPS
enhanced
587.1
37.3
81.9
67.2
53.2
14,711.7
dock6.8_merge_08.02.2017_defaults
2018.04.25_LPrentis, YZhou
MGE+FPS
standard
141.2
21.7
71.8
58.8
45.8
3,243.7
dock6.9_merge_2018.04.09_active_branch
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