4 compounds in matrix
10 best compound-target hits listed
10 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 | T09 | T12 | T14 | T16 | T17 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
MK61
[H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2
|
0.871 | 0.797 | 4 | 0.78 | 0.87 | 0.77 | 0.77 | ||||||
|
MK61
[H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2
|
0.867 | 0.867 | 1 | 0.87 | |||||||||
|
MK61
[H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(O[H])c3=O)CC1)O2
|
0.855 | 0.825 | 3 | 0.86 | 0.84 | 0.78 | |||||||
|
MK61
[H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2
|
0.848 | 0.825 | 2 | 0.80 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2 |
T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -25.9458 | -0.849124 | 18 | 6 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2 |
T21 native IFP available |
T21 selection_import_t21 |
0.867 | 1.000 | 0.619 | native_similarity | final_rank_score | -18.5013 | -0.671887 | 21 | 5 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(O[H])c3=O)CC1)O2 |
T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -28.692 | -0.772941 | 20 | 4 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2 |
T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -28.9361 | -0.81948 | 20 | 5 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(O[H])c3=O)CC1)O2 |
T17 native IFP available |
T17 selection_import_t17 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -22.3336 | -0.708682 | 20 | 4 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2 |
T01 native IFP available |
T01 selection_import_t01 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -23.077 | -0.793093 | 17 | 3 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(O[H])c3=O)CC1)O2 |
T20 native IFP available |
T20 selection_import_t20 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -18.8415 | -0.554716 | 13 | 6 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2 |
T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -28.5902 | -0.741356 | 18 | 5 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2 |
T16 native IFP available |
T16 selection_import_t16 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.0434 | -0.637183 | 18 | 5 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(=O)c3O[H])CC1)O2 |
T14 native IFP available |
T14 selection_import_t14 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -23.975 | -0.617111 | 14 | 7 | Pose |