2 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 | T01 | T14 | T15 | T20 |
|---|---|---|---|---|---|---|---|
| KB_chagas_115 | 0.829 | 0.817 | 3 | 0.83 | 0.80 | 0.82 | |
| KB_chagas_115 | 0.810 | 0.810 | 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_115 | T14 native IFP available |
T14 selection_import_t14 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -17.8132 | -0.667633 | 15 | 7 | Pose |
| KB_chagas_115 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -15.0424 | -0.591868 | 11 | 6 | Pose |
| KB_chagas_115 | T01 native IFP available |
T01 selection_import_t01 |
0.810 | 1.000 | 0.457 | native_similarity | final_rank_score | -23.1089 | -0.802329 | 23 | 4 | Pose |
| KB_chagas_115 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -22.2568 | -0.796668 | 18 | 4 | Pose |