2 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 | T14 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|
| KB_chagas_202 | 0.894 | 0.820 | 3 | 0.78 | 0.79 | 0.89 | ||
| KB_chagas_202 | 0.793 | 0.748 | 2 | 0.79 | 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_202 | T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -17.5012 | -0.699903 | 12 | 4 | Pose |
| KB_chagas_202 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -19.2481 | -0.814133 | 10 | 3 | Pose |
| KB_chagas_202 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -19.4836 | -0.836875 | 10 | 4 | Pose |
| KB_chagas_202 | T01 native IFP available |
T01 selection_import_t01 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -21.3766 | -0.974766 | 16 | 3 | Pose |
| KB_chagas_202 | T19 native IFP available |
T19 selection_import_t19 |
0.704 | 1.000 | 0.153 | native_similarity | final_rank_score | -29.3581 | -1.19583 | 17 | 6 | Pose |