4 compounds in matrix
7 best compound-target hits listed
7 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 | T10 | T11 | T15 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_42 | 0.878 | 0.845 | 3 | 0.82 | 0.84 | 0.88 | ||||
| KB_chagas_42 | 0.804 | 0.770 | 2 | 0.80 | 0.74 | |||||
| KB_chagas_42 | 0.786 | 0.786 | 1 | 0.79 | ||||||
| KB_chagas_42 | 0.760 | 0.760 | 1 | 0.76 |
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_42 | T22 native IFP available |
T22 selection_import_t22 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -34.034 | -1.18901 | 26 | 9 | Pose |
| KB_chagas_42 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -14.0915 | -0.770196 | 19 | 1 | Pose |
| KB_chagas_42 | T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -21.4855 | -0.856522 | 18 | 7 | Pose |
| KB_chagas_42 | T10 native IFP available |
T10 selection_import_t10 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -23.5334 | -0.80405 | 14 | 11 | Pose |
| KB_chagas_42 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -24.1923 | -0.82303 | 16 | 3 | Pose |
| KB_chagas_42 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -20.379 | -0.782968 | 15 | 3 | Pose |
| KB_chagas_42 | T11 native IFP available |
T11 selection_import_t11 |
0.735 | 1.000 | 0.244 | native_similarity | final_rank_score | -22.7145 | -0.842671 | 19 | 5 | Pose |