2 compounds in matrix
11 best compound-target hits listed
11 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 | T03 | T05 | T06 | T08 | T09 | T10 | T11 | T14 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_164 | 0.922 | 0.850 | 9 | 0.85 | 0.90 | 0.90 | 0.80 | 0.88 | 0.76 | 0.88 | 0.77 | 0.92 | ||
| KB_chagas_164 | 0.836 | 0.804 | 2 | 0.84 | 0.77 |
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_164 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -20.6453 | -0.88192 | 12 | 5 | Pose |
| KB_chagas_164 | T05 native IFP available |
T05 selection_import_t05 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -34.1762 | -1.45986 | 15 | 8 | Pose |
| KB_chagas_164 | T03 native IFP available |
T03 selection_import_t03 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -21.9231 | -1.12236 | 16 | 11 | Pose |
| KB_chagas_164 | T10 native IFP available |
T10 selection_import_t10 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -20.1356 | -0.998031 | 13 | 14 | Pose |
| KB_chagas_164 | T08 native IFP available |
T08 selection_import_t08 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -32.047 | -1.34406 | 18 | 6 | Pose |
| KB_chagas_164 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -25.4623 | -1.1223 | 17 | 2 | Pose |
| KB_chagas_164 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.533 | native_similarity | final_rank_score | -21.5743 | -1.0613 | 11 | 3 | Pose |
| KB_chagas_164 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -22.0804 | -1.0966 | 17 | 4 | Pose |
| KB_chagas_164 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -19.3633 | -0.915306 | 18 | 6 | Pose |
| KB_chagas_164 | T18 native IFP available |
T18 selection_import_t18 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -19.201 | -0.985905 | 10 | 5 | Pose |
| KB_chagas_164 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -25.6529 | -1.07786 | 14 | 6 | Pose |