5 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 | T07 | T08 | T09 | T10 | T11 | T13 | T14 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_188 | 0.897 | 0.897 | 1 | 0.90 | |||||||||||||
| KB_Leish_188 | 0.864 | 0.829 | 6 | 0.84 | 0.86 | 0.84 | 0.79 | 0.82 | 0.81 | ||||||||
| KB_Leish_188 | 0.859 | 0.859 | 1 | 0.86 | |||||||||||||
| KB_Leish_188 | 0.854 | 0.817 | 5 | 0.79 | 0.85 | 0.81 | 0.79 | 0.83 | |||||||||
| KB_Leish_188 | 0.797 | 0.797 | 1 | 0.80 |
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_188 | T10 native IFP available |
T10 selection_import_t10 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -17.5451 | -0.691497 | 16 | 7 | Pose |
| KB_Leish_188 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.0296 | -0.791936 | 20 | 1 | Pose |
| KB_Leish_188 | T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -25.5375 | -0.800981 | 19 | 1 | Pose |
| KB_Leish_188 | T13 native IFP available |
T13 selection_import_t13 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -29.7609 | -0.759156 | 19 | 7 | Pose |
| KB_Leish_188 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.7147 | -0.768058 | 19 | 2 | Pose |
| KB_Leish_188 | T07 native IFP available |
T07 selection_import_t07 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -28.7263 | -0.874586 | 16 | 2 | Pose |
| KB_Leish_188 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.5862 | -0.579801 | 14 | 5 | Pose |
| KB_Leish_188 | T11 native IFP available |
T11 selection_import_t11 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -19.598 | -0.662156 | 19 | 1 | Pose |
| KB_Leish_188 | T14 native IFP available |
T14 selection_import_t14 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -20.4705 | -0.603727 | 14 | 4 | Pose |
| KB_Leish_188 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -27.5891 | -0.69556 | 17 | 3 | Pose |
| KB_Leish_188 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -23.7366 | -0.625227 | 13 | 4 | Pose |
| KB_Leish_188 | T17 native IFP available |
T17 selection_import_t17 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -25.5113 | -0.713745 | 23 | 3 | Pose |
| KB_Leish_188 | T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -26.3117 | -0.776775 | 17 | 5 | Pose |
| KB_Leish_188 | T08 native IFP available |
T08 selection_import_t08 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -33.4936 | -1.00259 | 14 | 4 | Pose |