1 compounds in matrix
3 best compound-target hits listed
3 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 | T09 | T16 |
|---|---|---|---|---|---|---|
|
KB_HAT_157
[H][n+]1ccn(-c2ccc(C[N@+]3([H])CC[C@@H](N4CC(c5ccccc5)(c5ccccc5)OCC4=O)CC3)cc2)c1
|
0.827 | 0.805 | 3 | 0.83 | 0.81 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_157 [H][n+]1ccn(-c2ccc(C[N@+]3([H])CC[C@@H](N4CC(c5ccccc5)(c5ccccc5)OCC4=O)CC3)cc2)c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -21.1179 | -0.568931 | 20 | 2 | Pose |
| KB_HAT_157 [H][n+]1ccn(-c2ccc(C[N@+]3([H])CC[C@@H](N4CC(c5ccccc5)(c5ccccc5)OCC4=O)CC3)cc2)c1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -27.5536 | -0.702087 | 19 | 2 | Pose |
| KB_HAT_157 [H][n+]1ccn(-c2ccc(C[N@+]3([H])CC[C@@H](N4CC(c5ccccc5)(c5ccccc5)OCC4=O)CC3)cc2)c1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -22.1467 | -0.618506 | 15 | 3 | Pose |