2 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 | T13 | T14 | T15 | T16 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_97 | 0.953 | 0.856 | 5 | 0.83 | 0.76 | 0.84 | 0.95 | 0.89 | ||
| KB_chagas_97 | 0.786 | 0.777 | 2 | 0.77 | 0.79 |
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_97 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.3087 | -0.68708 | 12 | 7 | Pose |
| KB_chagas_97 | T22 native IFP available |
T22 selection_import_t22 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -34.0694 | -1.23657 | 22 | 11 | Pose |
| KB_chagas_97 | T16 native IFP available |
T16 selection_import_t16 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -21.9701 | -0.847622 | 15 | 4 | Pose |
| KB_chagas_97 | T13 native IFP available |
T13 selection_import_t13 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -26.1895 | -0.986747 | 22 | 9 | Pose |
| KB_chagas_97 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -22.5355 | -0.832618 | 19 | 6 | Pose |
| KB_chagas_97 | T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -24.6646 | -0.916178 | 16 | 6 | Pose |
| KB_chagas_97 | T14 native IFP available |
T14 selection_import_t14 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -20.8753 | -0.79303 | 16 | 6 | Pose |