9 compounds in matrix
14 best compound-target hits listed
14 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 | T12 | T14 | T15 | T16 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_46 | 0.909 | 0.835 | 2 | 0.76 | 0.91 | ||||||||||||
| KB_Leish_46 | 0.887 | 0.887 | 1 | 0.89 | |||||||||||||
| KB_Leish_46 | 0.882 | 0.847 | 2 | 0.88 | 0.81 | ||||||||||||
| KB_Leish_46 | 0.872 | 0.849 | 3 | 0.81 | 0.86 | 0.87 | |||||||||||
| KB_Leish_46 | 0.872 | 0.872 | 1 | 0.87 | |||||||||||||
| KB_Leish_46 | 0.859 | 0.859 | 1 | 0.86 | |||||||||||||
| KB_Leish_46 | 0.787 | 0.787 | 1 | 0.79 | |||||||||||||
| KB_Leish_46 | 0.783 | 0.778 | 2 | 0.78 | 0.77 | ||||||||||||
| KB_Leish_46 | 0.741 | 0.741 | 1 | 0.74 |
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_46 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.739 | native_similarity | final_rank_score | -27.3972 | -0.846319 | 12 | 7 | Pose |
| KB_Leish_46 | T12 native IFP available |
T12 selection_import_t12 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -23.8422 | -0.894396 | 17 | 5 | Pose |
| KB_Leish_46 | T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -27.0825 | -0.90276 | 12 | 8 | Pose |
| KB_Leish_46 | T22 native IFP available |
T22 selection_import_t22 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -28.2546 | -1.02026 | 20 | 6 | Pose |
| KB_Leish_46 | T01 native IFP available |
T01 selection_import_t01 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -29.0309 | -0.896214 | 22 | 2 | Pose |
| KB_Leish_46 | T20 native IFP available |
T20 selection_import_t20 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -19.525 | -0.587023 | 13 | 2 | Pose |
| KB_Leish_46 | T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -29.6744 | -0.839171 | 19 | 5 | Pose |
| KB_Leish_46 | T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -19.9077 | -0.821064 | 14 | 3 | Pose |
| KB_Leish_46 | T03 native IFP available |
T03 selection_import_t03 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -25.6492 | -0.925317 | 14 | 3 | Pose |
| KB_Leish_46 | T08 native IFP available |
T08 selection_import_t08 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -33.6665 | -1.05845 | 11 | 6 | Pose |
| KB_Leish_46 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -25.0477 | -0.755389 | 16 | 4 | Pose |
| KB_Leish_46 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -20.1594 | -0.723843 | 17 | 1 | Pose |
| KB_Leish_46 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -23.0353 | -0.668234 | 12 | 3 | Pose |
| KB_Leish_46 | T16 native IFP available |
T16 selection_import_t16 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -22.5368 | -0.726868 | 16 | 5 | Pose |