2 compounds in matrix
5 best compound-target hits listed
5 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 | T05 | T08 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|
| KB_chagas_127 | 0.845 | 0.803 | 4 | 0.84 | 0.84 | 0.81 | 0.72 | |
| KB_chagas_127 | 0.832 | 0.832 | 1 | 0.83 |
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_chagas_127 | T02 native IFP available |
T02 selection_import_t02 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -27.1135 | -0.809342 | 21 | 2 | Pose |
| KB_chagas_127 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -33.4321 | -1.06792 | 18 | 4 | Pose |
| KB_chagas_127 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -27.3957 | -0.886892 | 14 | 5 | Pose |
| KB_chagas_127 | T17 native IFP available |
T17 selection_import_t17 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -23.3137 | -0.710378 | 16 | 3 | Pose |
| KB_chagas_127 | T19 native IFP available |
T19 selection_import_t19 |
0.715 | 1.000 | 0.186 | native_similarity | final_rank_score | -29.5374 | -0.985293 | 24 | 3 | Pose |