9 compounds in matrix
22 best compound-target hits listed
14 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T07 | T10 | T11 | T12 | T14 | T15 | T16 | T17 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
MK33
[H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCc1ccc(NS(C)(=O)=O)cc1)CCC(C)(C)O2
|
0.962 | 0.881 | 3 | 0.84 | 0.84 | 0.96 | |||||||||||
|
MK33
[H]Oc1c(C)c(C)c2c(c1CCN(C)CCc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2
|
0.933 | 0.933 | 1 | 0.93 | |||||||||||||
|
MK37
[H]Oc1c(C)c(C)c2c(c1C#Cc1ccc(OC)c(OC)c1)CCC(C)(C)O2
|
0.913 | 0.913 | 1 | 0.91 | |||||||||||||
|
MK3
[H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
|
0.894 | 0.846 | 6 | 0.87 | 0.87 | 0.89 | 0.86 | 0.78 | 0.80 | ||||||||
|
MK32
[H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@H]1CCSS1)O2
|
0.889 | 0.856 | 2 | 0.82 | 0.89 | ||||||||||||
|
MK3
[H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
|
0.884 | 0.847 | 4 | 0.84 | 0.85 | 0.80 | 0.88 | ||||||||||
|
MK32
[H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@@H]1CCSS1)O2
|
0.866 | 0.866 | 1 | 0.87 | |||||||||||||
|
MK34
[H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCOc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2
|
0.862 | 0.840 | 2 | 0.86 | 0.82 | ||||||||||||
|
MK30
[H]Oc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)CC2)cc1O[H]
|
0.820 | 0.804 | 2 | 0.82 | 0.79 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCc1ccc(NS(C)(=O)=O)cc1)CCC(C)(C)O2 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -16.2823 | -0.604967 | 11 | 8 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CCN(C)CCc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2 |
T10 native IFP available |
T10 selection_import_t10 |
0.933 | 1.000 | 0.809 | native_similarity | final_rank_score | -23.9872 | -0.790534 | 15 | 11 | Pose |
| MK37 [H]Oc1c(C)c(C)c2c(c1C#Cc1ccc(OC)c(OC)c1)CCC(C)(C)O2 |
T10 native IFP available |
T10 selection_import_t10 |
0.913 | 1.000 | 0.753 | native_similarity | final_rank_score | -21.6719 | -0.885073 | 16 | 8 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T12 native IFP available |
T12 selection_import_t12 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -16.315 | -0.770765 | 20 | 12 | Pose |
| MK32 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@H]1CCSS1)O2 |
T11 native IFP available |
T11 selection_import_t11 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -20.2062 | -0.750742 | 18 | 6 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T21 native IFP available |
T21 selection_import_t21 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -19.4621 | -0.731116 | 18 | 9 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -25.4528 | -0.679853 | 18 | 6 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T01 native IFP available |
T01 selection_import_t01 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -30.533 | -0.854739 | 21 | 4 | Pose |
| MK32 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@@H]1CCSS1)O2 |
T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -25.054 | -0.878033 | 21 | 5 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T14 native IFP available |
T14 selection_import_t14 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -16.691 | -0.611894 | 18 | 5 | Pose |
| MK34 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCOc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2 |
T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -21.2217 | -0.817707 | 20 | 5 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T07 native IFP available |
T07 selection_import_t07 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -26.0105 | -1.05271 | 17 | 4 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T02 native IFP available |
T02 selection_import_t02 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -28.1429 | -0.900154 | 21 | 2 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCc1ccc(NS(C)(=O)=O)cc1)CCC(C)(C)O2 |
T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -22.2376 | -0.843483 | 18 | 3 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCc1ccc(NS(C)(=O)=O)cc1)CCC(C)(C)O2 |
T11 native IFP available |
T11 selection_import_t11 |
0.840 | 1.000 | 0.543 | native_similarity | final_rank_score | -17.9078 | -0.830247 | 17 | 4 | Pose |
| MK32 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@H]1CCSS1)O2 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -20.0239 | -0.855064 | 19 | 3 | Pose |
| MK30 [H]Oc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)CC2)cc1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -17.9132 | -0.669127 | 17 | 6 | Pose |
| MK34 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCOc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2 |
T03 native IFP available |
T03 selection_import_t03 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -23.6132 | -0.82748 | 16 | 4 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T20 native IFP available |
T20 selection_import_t20 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -15.2673 | -0.521837 | 15 | 6 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T19 native IFP available |
T19 selection_import_t19 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -29.2182 | -0.957853 | 11 | 11 | Pose |
| MK30 [H]Oc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)CC2)cc1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -18.3877 | -0.662949 | 18 | 4 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T17 native IFP available |
T17 selection_import_t17 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -14.0366 | -0.639361 | 22 | 8 | Pose |