1 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T06 | T07 | T14 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_191 | 0.876 | 0.819 | 6 | 0.83 | 0.88 | 0.85 | 0.80 | 0.78 | 0.78 |
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_191 | T06 native IFP available |
T06 selection_import_t06 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -18.6325 | -0.856296 | 20 | 2 | Pose |
| KB_chagas_191 | T07 native IFP available |
T07 selection_import_t07 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -25.8924 | -1.1807 | 19 | 5 | Pose |
| KB_chagas_191 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -28.1146 | -1.11537 | 14 | 6 | Pose |
| KB_chagas_191 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -26.1073 | -0.973711 | 13 | 7 | Pose |
| KB_chagas_191 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -18.4121 | -0.787852 | 13 | 4 | Pose |
| KB_chagas_191 | T16 native IFP available |
T16 selection_import_t16 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -24.5073 | -0.943196 | 10 | 8 | Pose |