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 762 0.73058485139 Scoring 183 0.175455417066 Sampling 98 0.0939597315436
|
263
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, Ph4
|
Success 986 0.945349952061 Scoring 19 0.0182166826462 Sampling 38 0.0364333652924
|
1029
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_Ph4
|
Success 986 0.945349952061 Scoring 19 0.0182166826462 Sampling 38 0.0364333652924
|
1077
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_VO
|
Success 841 0.806327900288 Scoring 42 0.0402684563758 Sampling 160 0.153403643337
|
745
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1Ph4
|
Success 874 0.837967401726 Scoring 116 0.111217641419 Sampling 53 0.0508149568552
|
1248
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+10Ph4
|
Success 1023 0.980824544583 Scoring 13 0.0124640460211 Sampling 7 0.00671140939597
|
1168
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-1VO
|
Success 780 0.747842761266 Scoring 165 0.158197507191 Sampling 98 0.0939597315436
|
1037
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-20VO
|
Success 933 0.894534995206 Scoring 71 0.0680728667306 Sampling 39 0.0373921380633
|
1027
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-1TAN
|
Success 742 0.711409395973 Scoring 170 0.162991371045 Sampling 131 0.125599232982
|
5932
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-20TAN
|
Success 752 0.720997123682 Scoring 169 0.162032598274 Sampling 122 0.116970278044
|
5992
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1HUN
|
Success 895 0.858101629914 Scoring 106 0.10162991371 Sampling 42 0.0402684563758
|
2949
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+10HUN
|
Success 1029 0.986577181208 Scoring 4 0.00383509108341 Sampling 10 0.00958772770853
|
2204
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1Ph4-1VO
|
Success 879 0.84276126558 Scoring 127 0.121764141898 Sampling 37 0.0354745925216
|
1951
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+5Ph4-10VO
|
Success 1009 0.967401725791 Scoring 25 0.0239693192713 Sampling 9 0.00862895493768
|
1876
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1Ph4-1TAN
|
Success 853 0.817833173538 Scoring 113 0.108341323106 Sampling 77 0.0738255033557
|
6539
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+5Ph4-10TAN
|
Success 962 0.922339405561 Scoring 41 0.039309683605 Sampling 40 0.0383509108341
|
6366
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+1Ph4+1HUN
|
Success 946 0.906999041227 Scoring 63 0.0604026845638 Sampling 34 0.032598274209
|
3612
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid+5Ph4+5HUN
|
Success 1021 0.978906999041 Scoring 3 0.00287631831256 Sampling 19 0.0182166826462
|
3059
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-1VO-1TAN
|
Success 772 0.740172579099 Scoring 160 0.153403643337 Sampling 111 0.106423777565
|
6489
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-10VO-10TAN
|
Success 856 0.82070949185 Scoring 106 0.10162991371 Sampling 81 0.0776605944391
|
6456
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-1VO+1HUN
|
Success 900 0.862895493768 Scoring 98 0.0939597315436 Sampling 45 0.0431447746884
|
3555
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-10VO+5HUN
|
Success 1017 0.975071907958 Scoring 7 0.00671140939597 Sampling 19 0.0182166826462
|
2946
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.04, Yuchen
|
Rescoring, Hawkins_GBSA
|
Success 749 0.718120805369 Scoring 196 0.187919463087 Sampling 98 0.0939597315436
|
-
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_1Grid-40VO
|
Success 991 0.950143815916 Scoring 29 0.0278044103547 Sampling 23 0.0220517737296
|
1003
|
DOCK6.8.2015.10.30
|
-
|
| 2015.11.01, Yuchen
|
PR, desc_-40VO
|
Success 1041 0.998082454458 Scoring 0 0.0 Sampling 2 0.00191754554171
|
702
|
DOCK6.8.2015.10.30
|
-
|
