1 compounds in matrix
2 best compound-target hits listed
2 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 | T05 | T21 |
|---|---|---|---|---|---|
| KB_chagas_133 | 0.932 | 0.891 | 2 | 0.85 | 0.93 |
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_133 | T21 native IFP available |
T21 selection_import_t21 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -24.0731 | -0.894873 | 18 | 7 | Pose |
| KB_chagas_133 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -30.883 | -1.0492 | 14 | 7 | Pose |