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 | T01 | T03 | T09 | T12 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_184 | 0.918 | 0.848 | 6 | 0.84 | 0.92 | 0.84 | 0.92 | 0.73 | 0.84 |
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_184 | T12 native IFP available |
T12 selection_import_t12 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -24.0837 | -0.845706 | 18 | 10 | Pose |
| KB_chagas_184 | T03 native IFP available |
T03 selection_import_t03 |
0.916 | 1.000 | 0.759 | native_similarity | final_rank_score | -22.1147 | -0.810478 | 18 | 5 | Pose |
| KB_chagas_184 | T09 native IFP available |
T09 selection_import_t09 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -21.918 | -0.79177 | 18 | 3 | Pose |
| KB_chagas_184 | T01 native IFP available |
T01 selection_import_t01 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -29.5204 | -0.745097 | 17 | 3 | Pose |
| KB_chagas_184 | T18 native IFP available |
T18 selection_import_t18 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -25.7174 | -0.717641 | 18 | 3 | Pose |
| KB_chagas_184 | T17 native IFP available |
T17 selection_import_t17 |
0.735 | 1.000 | 0.242 | native_similarity | final_rank_score | -23.1439 | -0.643396 | 20 | 5 | Pose |