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 | T08 | T14 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|
| KB_chagas_72 | 0.914 | 0.857 | 5 | 0.79 | 0.85 | 0.82 | 0.91 | 0.91 |
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_72 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -27.7044 | -0.795656 | 16 | 6 | Pose |
| KB_chagas_72 | T20 native IFP available |
T20 selection_import_t20 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -21.2697 | -0.584574 | 14 | 3 | Pose |
| KB_chagas_72 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -30.1431 | -0.960806 | 12 | 7 | Pose |
| KB_chagas_72 | T14 native IFP available |
T14 selection_import_t14 |
0.816 | 1.000 | 0.473 | native_similarity | final_rank_score | -26.6544 | -0.696439 | 17 | 7 | Pose |
| KB_chagas_72 | T01 native IFP available |
T01 selection_import_t01 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -29.5714 | -0.78854 | 14 | 4 | Pose |