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 | T03 | T09 | T13 | T14 | T22 |
|---|---|---|---|---|---|---|---|---|
| KB_Leish_32 | 0.860 | 0.829 | 2 | 0.80 | 0.86 | |||
| KB_Leish_32 | 0.860 | 0.847 | 3 | 0.84 | 0.84 | 0.86 |
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_Leish_32 | T22 native IFP available |
T22 selection_import_t22 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -30.1117 | -0.923682 | 18 | 10 | Pose |
| KB_Leish_32 | T13 native IFP available |
T13 selection_import_t13 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -23.81 | -0.871324 | 22 | 11 | Pose |
| KB_Leish_32 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -28.5143 | -0.920792 | 18 | 2 | Pose |
| KB_Leish_32 | T09 native IFP available |
T09 selection_import_t09 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.138 | -0.817542 | 19 | 2 | Pose |
| KB_Leish_32 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -11.7562 | -0.6641 | 14 | 7 | Pose |