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 | T09 |
|---|---|---|---|---|---|
|
KB_HAT_40
[H]N(CCc1csc(-c2ccc(F)cc2)n1)C(=O)c1cccs1
|
0.827 | 0.823 | 2 | 0.83 | 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_40 [H]N(CCc1csc(-c2ccc(F)cc2)n1)C(=O)c1cccs1 |
T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -18.6012 | -1.02467 | 18 | 1 | Pose |
| KB_HAT_40 [H]N(CCc1csc(-c2ccc(F)cc2)n1)C(=O)c1cccs1 |
T09 native IFP available |
T09 selection_import_t09 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -20.676 | -1.15986 | 17 | 1 | Pose |