3 compounds in matrix
6 best compound-target hits listed
6 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 | T11 | T14 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_217 | 0.856 | 0.814 | 2 | 0.86 | 0.77 | ||||
| KB_chagas_217 | 0.837 | 0.812 | 3 | 0.78 | 0.84 | 0.82 | |||
| KB_chagas_217 | 0.769 | 0.769 | 1 | 0.77 |
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_217 | T03 native IFP available |
T03 selection_import_t03 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -25.5021 | -1.1699 | 15 | 7 | Pose |
| KB_chagas_217 | T16 native IFP available |
T16 selection_import_t16 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -22.3742 | -0.995709 | 16 | 6 | Pose |
| KB_chagas_217 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -19.2982 | -0.861592 | 11 | 5 | Pose |
| KB_chagas_217 | T11 native IFP available |
T11 selection_import_t11 |
0.776 | 1.000 | 0.359 | native_similarity | final_rank_score | -20.7791 | -1.04653 | 16 | 6 | Pose |
| KB_chagas_217 | T18 native IFP available |
T18 selection_import_t18 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -18.6873 | -0.896072 | 9 | 4 | Pose |
| KB_chagas_217 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -24.6603 | -1.00299 | 12 | 4 | Pose |