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 | T14 | T21 |
|---|---|---|---|---|---|---|
|
KB_HAT_132
[H]OC[C@H](c1ccccc1)N([H])c1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[N+]([H])([H])CC2)n1
|
0.858 | 0.810 | 3 | 0.86 | 0.75 | 0.82 |
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_132 [H]OC[C@H](c1ccccc1)N([H])c1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[N+]([H])([H])CC2)n1 |
T02 native IFP available |
T02 selection_import_t02 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -23.1277 | -0.83894 | 17 | 6 | Pose |
| KB_HAT_132 [H]OC[C@H](c1ccccc1)N([H])c1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[N+]([H])([H])CC2)n1 |
T21 native IFP available |
T21 selection_import_t21 |
0.821 | 1.000 | 0.487 | native_similarity | final_rank_score | -23.1494 | -0.772708 | 11 | 8 | Pose |
| KB_HAT_132 [H]OC[C@H](c1ccccc1)N([H])c1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[N+]([H])([H])CC2)n1 |
T14 native IFP available |
T14 selection_import_t14 |
0.751 | 1.000 | 0.288 | native_similarity | final_rank_score | -23.3116 | -0.655069 | 18 | 5 | Pose |