6 compounds in matrix
10 best compound-target hits listed
10 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 | T07 | T11 | T13 | T14 | T15 | T16 | T17 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_60 | 0.918 | 0.815 | 3 | 0.77 | 0.76 | 0.92 | |||||||
| KB_chagas_60 | 0.873 | 0.873 | 1 | 0.87 | |||||||||
| KB_chagas_60 | 0.863 | 0.863 | 1 | 0.86 | |||||||||
| KB_chagas_60 | 0.820 | 0.803 | 2 | 0.82 | 0.79 | ||||||||
| KB_chagas_60 | 0.774 | 0.773 | 2 | 0.77 | 0.77 | ||||||||
| KB_chagas_60 | 0.704 | 0.704 | 1 | 0.70 |
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_60 | T17 native IFP available |
T17 selection_import_t17 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -21.0792 | -0.858496 | 12 | 5 | Pose |
| KB_chagas_60 | T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -19.8744 | -0.947908 | 12 | 4 | Pose |
| KB_chagas_60 | T05 native IFP available |
T05 selection_import_t05 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -28.4978 | -1.18073 | 15 | 6 | Pose |
| KB_chagas_60 | T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -26.1965 | -1.22023 | 15 | 4 | Pose |
| KB_chagas_60 | T20 native IFP available |
T20 selection_import_t20 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -16.5283 | -0.796822 | 7 | 5 | Pose |
| KB_chagas_60 | T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.1137 | -0.899879 | 14 | 5 | Pose |
| KB_chagas_60 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.349 | native_similarity | final_rank_score | -21.1292 | -0.852716 | 13 | 7 | Pose |
| KB_chagas_60 | T13 native IFP available |
T13 selection_import_t13 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -25.7006 | -1.05658 | 19 | 5 | Pose |
| KB_chagas_60 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -23.4393 | -0.947249 | 15 | 8 | Pose |
| KB_chagas_60 | T19 native IFP available |
T19 selection_import_t19 |
0.704 | 1.000 | 0.153 | native_similarity | final_rank_score | -32.3443 | -1.29997 | 17 | 6 | Pose |