1 compounds in matrix
2 best compound-target hits listed
2 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 | T06 | T08 |
|---|---|---|---|---|---|
|
KB_HAT_121
[H]N(C(=O)c1csc(-c2cccs2)n1)[C@@H](CC(C)C)C(=O)N([H])C1(C#N)CC1
|
0.869 | 0.846 | 2 | 0.82 | 0.87 |
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_121 [H]N(C(=O)c1csc(-c2cccs2)n1)[C@@H](CC(C)C)C(=O)N([H])C1(C#N)CC1 |
T08 native IFP available |
T08 selection_import_t08 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -27.4513 | -1.26361 | 18 | 6 | Pose |
| KB_HAT_121 [H]N(C(=O)c1csc(-c2cccs2)n1)[C@@H](CC(C)C)C(=O)N([H])C1(C#N)CC1 |
T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -23.6431 | -0.954314 | 19 | 3 | Pose |