2 compounds in matrix
11 best compound-target hits listed
11 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 | T05 | T06 | T08 | T09 | T13 | T14 | T16 | T17 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_48 | 0.972 | 0.846 | 8 | 0.85 | 0.81 | 0.83 | 0.85 | 0.83 | 0.86 | 0.77 | 0.97 | |||
| KB_Leish_48 | 0.776 | 0.763 | 3 | 0.77 | 0.78 | 0.75 |
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_48 | T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -16.7503 | -0.786201 | 10 | 5 | Pose |
| KB_Leish_48 | T13 native IFP available |
T13 selection_import_t13 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -18.492 | -1.06416 | 18 | 11 | Pose |
| KB_Leish_48 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -24.547 | -1.07838 | 18 | 5 | Pose |
| KB_Leish_48 | T08 native IFP available |
T08 selection_import_t08 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -25.9434 | -1.26883 | 16 | 11 | Pose |
| KB_Leish_48 | T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -18.8868 | -0.869502 | 18 | 0 | Pose |
| KB_Leish_48 | T09 native IFP available |
T09 selection_import_t09 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -26.0095 | -1.01732 | 19 | 2 | Pose |
| KB_Leish_48 | T05 native IFP available |
T05 selection_import_t05 |
0.807 | 1.000 | 0.447 | native_similarity | final_rank_score | -24.8459 | -1.2378 | 16 | 5 | Pose |
| KB_Leish_48 | T17 native IFP available |
T17 selection_import_t17 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -16.8602 | -0.883832 | 16 | 5 | Pose |
| KB_Leish_48 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.3234 | -0.945702 | 13 | 5 | Pose |
| KB_Leish_48 | T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -24.2898 | -0.926897 | 13 | 6 | Pose |
| KB_Leish_48 | T19 native IFP available |
T19 selection_import_t19 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -31.2651 | -1.35926 | 18 | 9 | Pose |