1 compounds in matrix
1 best compound-target hits listed
1 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 | T11 |
|---|---|---|---|---|
|
KB_HAT_57
[H]N(C(=O)C1CC1)c1ccc(O[C@H]2CC[N@@+]([H])(Cc3ccco3)CC2)c(C)c1
|
0.802 | 0.802 | 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_57 [H]N(C(=O)C1CC1)c1ccc(O[C@H]2CC[N@@+]([H])(Cc3ccco3)CC2)c(C)c1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -23.8095 | -0.896784 | 19 | 3 | Pose |