6 compounds in matrix
10 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 | T03 | T05 | T06 | T09 | T10 | T12 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z73436895 | 0.912 | 0.869 | 3 | 0.81 | 0.91 | 0.88 | ||||
| KB_Leish_142 | 0.892 | 0.876 | 3 | 0.85 | 0.89 | 0.89 | ||||
| KB_Leish_14 | 0.847 | 0.847 | 1 | 0.85 | ||||||
| Z33212892 | 0.831 | 0.831 | 1 | 0.83 | ||||||
| KB_Leish_143 | 0.822 | 0.822 | 1 | 0.82 | ||||||
| KB_Leish_145 | 0.785 | 0.785 | 1 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z73436895 | T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -20.2078 | -0.913366 | 14 | 14 | Pose |
| KB_Leish_142 | T10 native IFP available |
T10 selection_import_t10 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -19.8682 | -0.93662 | 14 | 14 | Pose |
| KB_Leish_142 | T12 native IFP available |
T12 selection_import_t12 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -28.7494 | -1.03041 | 15 | 6 | Pose |
| Z73436895 | T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.670 | native_similarity | final_rank_score | -27.0613 | -1.06854 | 14 | 7 | Pose |
| KB_Leish_142 | T05 native IFP available |
T05 selection_import_t05 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -28.2968 | -1.11591 | 12 | 6 | Pose |
| KB_Leish_14 | T06 native IFP available |
T06 selection_import_t06 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -17.3371 | -0.831312 | 19 | 4 | Pose |
| Z33212892 | T22 native IFP available |
T22 selection_import_t22 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -25.3561 | -1.07587 | 20 | 10 | Pose |
| KB_Leish_143 | T03 native IFP available |
T03 selection_import_t03 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -20.998 | -0.892939 | 15 | 3 | Pose |
| Z73436895 | T09 native IFP available |
T09 selection_import_t09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -22.461 | -0.948319 | 19 | 4 | Pose |
| KB_Leish_145 | T06 native IFP available |
T06 selection_import_t06 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -23.6203 | -0.882691 | 18 | 0 | Pose |