3 compounds in matrix
4 best compound-target hits listed
4 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 | T06 | T09 | T12 |
|---|---|---|---|---|---|---|---|
| KB_chagas_116 | 0.887 | 0.822 | 2 | 0.76 | 0.89 | ||
| KB_chagas_116 | 0.851 | 0.851 | 1 | 0.85 | |||
| KB_chagas_116 | 0.846 | 0.846 | 1 | 0.85 |
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_116 | T12 native IFP available |
T12 selection_import_t12 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -20.901 | -0.914316 | 17 | 10 | Pose |
| KB_chagas_116 | T09 native IFP available |
T09 selection_import_t09 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -24.1667 | -0.82948 | 17 | 5 | Pose |
| KB_chagas_116 | T06 native IFP available |
T06 selection_import_t06 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -22.0271 | -0.721735 | 20 | 1 | Pose |
| KB_chagas_116 | T03 native IFP available |
T03 selection_import_t03 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -23.3147 | -0.870132 | 14 | 4 | Pose |