1 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 | T01 | T06 | T11 | T16 | T19 |
|---|---|---|---|---|---|---|---|---|
| KB_chagas_205 | 0.889 | 0.802 | 5 | 0.84 | 0.84 | 0.89 | 0.71 | 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_chagas_205 | T11 native IFP available |
T11 selection_import_t11 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -25.4308 | -1.1036 | 15 | 5 | Pose |
| KB_chagas_205 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -24.548 | -1.07282 | 16 | 5 | Pose |
| KB_chagas_205 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -23.8371 | -0.979272 | 19 | 0 | Pose |
| KB_chagas_205 | T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -29.7226 | -1.32126 | 18 | 9 | Pose |
| KB_chagas_205 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -21.7776 | -0.945582 | 12 | 4 | Pose |