2 compounds in matrix
8 best compound-target hits listed
8 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 | T06 | T07 | T08 | T09 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_114 | 0.926 | 0.873 | 6 | 0.88 | 0.89 | 0.84 | 0.89 | 0.82 | 0.93 | ||
| KB_Leish_114 | 0.876 | 0.863 | 2 | 0.88 | 0.85 |
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_114 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.788 | native_similarity | final_rank_score | -34.3677 | -0.799128 | 20 | 13 | Pose |
| KB_Leish_114 | T03 native IFP available |
T03 selection_import_t03 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -35.1376 | -0.894154 | 18 | 3 | Pose |
| KB_Leish_114 | T07 native IFP available |
T07 selection_import_t07 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -42.2073 | -0.993348 | 20 | 3 | Pose |
| KB_Leish_114 | T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -38.0208 | -0.893843 | 19 | 1 | Pose |
| KB_Leish_114 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -35.4738 | -0.899909 | 19 | 2 | Pose |
| KB_Leish_114 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -47.0052 | -1.14444 | 14 | 11 | Pose |
| KB_Leish_114 | T06 native IFP available |
T06 selection_import_t06 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -32.8303 | -0.837134 | 18 | 3 | Pose |
| KB_Leish_114 | T09 native IFP available |
T09 selection_import_t09 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -39.1456 | -0.839534 | 18 | 5 | Pose |