1 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 | T04 | T05 | T12 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_124 | 0.896 | 0.830 | 6 | 0.81 | 0.80 | 0.85 | 0.73 | 0.89 | 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_124 | T21 native IFP available |
T21 selection_import_t21 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -25.9622 | -1.40899 | 12 | 10 | Pose |
| KB_chagas_124 | T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -18.1312 | -0.996377 | 12 | 7 | Pose |
| KB_chagas_124 | T12 native IFP available |
T12 selection_import_t12 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -29.0274 | -1.63635 | 14 | 16 | Pose |
| KB_chagas_124 | T04 native IFP available |
T04 selection_import_t04 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -22.3982 | -1.31974 | 10 | 7 | Pose |
| KB_chagas_124 | T05 native IFP available |
T05 selection_import_t05 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -33.7757 | -1.78179 | 10 | 8 | Pose |
| KB_chagas_124 | T19 native IFP available |
T19 selection_import_t19 |
0.735 | 1.000 | 0.243 | native_similarity | final_rank_score | -28.6704 | -1.63674 | 8 | 12 | Pose |