3 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 | T03 | T08 | T11 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|
| KB_chagas_188 | 0.886 | 0.886 | 1 | 0.89 | ||||
| KB_chagas_188 | 0.856 | 0.800 | 3 | 0.84 | 0.86 | 0.71 | ||
| KB_chagas_188 | 0.807 | 0.807 | 1 | 0.81 |
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_188 | T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -20.2033 | -0.774636 | 14 | 3 | Pose |
| KB_chagas_188 | T08 native IFP available |
T08 selection_import_t08 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -33.2552 | -1.07869 | 16 | 5 | Pose |
| KB_chagas_188 | T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -25.1118 | -0.892015 | 15 | 3 | Pose |
| KB_chagas_188 | T18 native IFP available |
T18 selection_import_t18 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -20.5506 | -0.769569 | 11 | 3 | Pose |
| KB_chagas_188 | T19 native IFP available |
T19 selection_import_t19 |
0.708 | 1.000 | 0.165 | native_similarity | final_rank_score | -28.6112 | -1.00634 | 23 | 3 | Pose |