2 compounds in matrix
7 best compound-target hits listed
7 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 | T02 | T03 | T08 | T11 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_39 | 0.936 | 0.850 | 5 | 0.82 | 0.84 | 0.87 | 0.79 | 0.94 | ||
| KB_Leish_39 | 0.827 | 0.809 | 2 | 0.79 | 0.83 |
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_39 | T20 native IFP available |
T20 selection_import_t20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -19.8855 | -0.548404 | 10 | 6 | Pose |
| KB_Leish_39 | T11 native IFP available |
T11 selection_import_t11 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -23.6678 | -0.666954 | 16 | 2 | Pose |
| KB_Leish_39 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -26.0638 | -0.72598 | 17 | 3 | Pose |
| KB_Leish_39 | T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -32.8858 | -0.902903 | 20 | 4 | Pose |
| KB_Leish_39 | T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -28.9843 | -0.801538 | 21 | 5 | Pose |
| KB_Leish_39 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -22.3533 | -0.656274 | 11 | 9 | Pose |
| KB_Leish_39 | T02 native IFP available |
T02 selection_import_t02 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -26.6771 | -0.726019 | 16 | 1 | Pose |