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 | T04 | T05 | T09 | T12 | T21 |
|---|---|---|---|---|---|---|---|---|
| KB_chagas_122 | 0.922 | 0.867 | 2 | 0.81 | 0.92 | |||
| KB_chagas_122 | 0.898 | 0.834 | 3 | 0.84 | 0.76 | 0.90 |
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_122 | T21 native IFP available |
T21 selection_import_t21 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -24.022 | -0.907008 | 17 | 8 | Pose |
| KB_chagas_122 | T12 native IFP available |
T12 selection_import_t12 |
0.898 | 1.000 | 0.707 | native_similarity | final_rank_score | -31.2712 | -1.14532 | 17 | 6 | Pose |
| KB_chagas_122 | T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -27.4022 | -0.981527 | 12 | 4 | Pose |
| KB_chagas_122 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -21.9807 | -0.836649 | 11 | 1 | Pose |
| KB_chagas_122 | T09 native IFP available |
T09 selection_import_t09 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -25.4342 | -0.879063 | 13 | 2 | Pose |