4 compounds in matrix
6 best compound-target hits listed
6 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 | T02 | T03 | T09 | T12 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
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 | 0.871 | 1 | 0.87 | |||||
|
MK61
[H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(O[H])c3=O)CC1)O2
|
0.859 | 0.859 | 1 | 0.86 | |||||
|
MK61
[H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2
|
0.819 | 0.809 | 2 | 0.80 | 0.82 | ||||
|
MK61
[H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2
|
0.784 | 0.779 | 2 | 0.77 | 0.78 |
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 dockmulti_91311c650f2e_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[H])c3=O)CC1)O2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -20.4672 | -0.624267 | 19 | 2 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.819 | 0.951 | 0.574 | native_similarity | final_rank_score | -16.6985 | -0.489445 | 8 | 4 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CC[N+]([H])(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -18.6114 | -0.484355 | 9 | 4 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -19.1245 | -0.581676 | 15 | 3 | Pose |
| MK61 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -22.1944 | -0.64905 | 14 | 2 | Pose |