2 compounds in matrix
12 best compound-target hits listed
12 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 | T06 | T08 | T09 | T11 | T15 | T16 | T17 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_74 | 0.879 | 0.828 | 6 | 0.79 | 0.87 | 0.86 | 0.76 | 0.88 | 0.82 | ||||||
| KB_Leish_74 | 0.867 | 0.821 | 6 | 0.81 | 0.81 | 0.80 | 0.86 | 0.78 | 0.87 |
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_74 | T21 native IFP available |
T21 selection_import_t21 |
0.879 | 1.000 | 0.654 | native_similarity | final_rank_score | -21.1885 | -0.725879 | 16 | 7 | Pose |
| KB_Leish_74 | T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -18.1204 | -0.674713 | 10 | 4 | Pose |
| KB_Leish_74 | T11 native IFP available |
T11 selection_import_t11 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -21.1452 | -0.819829 | 18 | 4 | Pose |
| KB_Leish_74 | T15 native IFP available |
T15 selection_import_t15 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -21.9316 | -0.77501 | 14 | 5 | Pose |
| KB_Leish_74 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -32.2301 | -1.13339 | 17 | 8 | Pose |
| KB_Leish_74 | T22 native IFP available |
T22 selection_import_t22 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -32.2326 | -1.02071 | 22 | 10 | Pose |
| KB_Leish_74 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.1115 | -0.9292 | 19 | 3 | Pose |
| KB_Leish_74 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -30.9586 | -0.922441 | 17 | 5 | Pose |
| KB_Leish_74 | T06 native IFP available |
T06 selection_import_t06 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -16.6744 | -0.729766 | 19 | 1 | Pose |
| KB_Leish_74 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -22.8615 | -0.839168 | 18 | 3 | Pose |
| KB_Leish_74 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -22.8387 | -0.742114 | 15 | 4 | Pose |
| KB_Leish_74 | T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.314 | native_similarity | final_rank_score | -21.8616 | -0.689916 | 24 | 4 | Pose |