2 compounds in matrix
4 best compound-target hits listed
4 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 | T16 |
|---|---|---|---|---|---|---|---|
|
KB_HAT_148
[H][N+]1(Cc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CCN(C(=O)c2cccc(C)c2)CC1
|
0.860 | 0.826 | 3 | 0.86 | 0.83 | 0.79 | |
|
KB_HAT_148
[H]N(c1ccc(CN2CCN(C(=O)c3cccc(C)c3)CC2)cc1)S(=O)(=O)c1ccc(C)cc1
|
0.804 | 0.804 | 1 | 0.80 |
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_148 [H][N+]1(Cc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CCN(C(=O)c2cccc(C)c2)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -19.878 | -0.713616 | 18 | 2 | Pose |
| KB_HAT_148 [H][N+]1(Cc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CCN(C(=O)c2cccc(C)c2)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -26.1485 | -0.762494 | 17 | 3 | Pose |
| KB_HAT_148 [H]N(c1ccc(CN2CCN(C(=O)c3cccc(C)c3)CC2)cc1)S(=O)(=O)c1ccc(C)cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -23.9087 | -0.782252 | 19 | 2 | Pose |
| KB_HAT_148 [H][N+]1(Cc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CCN(C(=O)c2cccc(C)c2)CC1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -23.5859 | -0.829986 | 17 | 2 | Pose |