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 | T14 | T19 |
|---|---|---|---|---|---|
|
KB_HAT_53
[H]N(CCC(C)C)C(=O)c1cn([H])c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1=O
|
0.821 | 0.776 | 2 | 0.82 | 0.73 |
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_53 [H]N(CCC(C)C)C(=O)c1cn([H])c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1=O |
T14 native IFP available |
T14 selection_import_t14 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -22.7277 | -0.704124 | 13 | 7 | Pose |
| KB_HAT_53 [H]N(CCC(C)C)C(=O)c1cn([H])c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1=O |
T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -26.4227 | -1.00226 | 23 | 5 | Pose |