2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -23.1438 | -0.755564 | 17 | 6 | Pose |
| KB_HAT_38 [H]OC1CCN(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.890 | 1.000 | 0.684 | native_similarity | final_rank_score | -20.3634 | -0.800245 | 19 | 3 | Pose |
| KB_HAT_38 [H]OC1CCN(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -24.162 | -0.823752 | 19 | 1 | Pose |
| KB_HAT_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -20.4399 | -0.697829 | 18 | 3 | Pose |
| KB_HAT_38 [H]OC1CCN(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.2303 | -0.666846 | 14 | 2 | Pose |
| KB_HAT_38 [H]O[C@H]1CC[N@+]([H])(Cc2cccc(-c3cccc(N([H])C(=O)c4ccc(C#N)cc4)c3)c2)CC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.759 | 1.000 | 0.312 | native_similarity | final_rank_score | -12.6009 | -0.573698 | 13 | 3 | Pose |