1 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T09 | T10 | T11 | T13 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| Z45614063 | 0.939 | 0.869 | 6 | 0.84 | 0.79 | 0.94 | 0.87 | 0.87 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45614063 | T10 native IFP available |
T10 selection_import_t10 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -24.3241 | -1.20698 | 16 | 10 | Pose |
| Z45614063 | T21 native IFP available |
T21 selection_import_t21 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -23.824 | -1.12484 | 15 | 10 | Pose |
| Z45614063 | T13 native IFP available |
T13 selection_import_t13 |
0.870 | 1.000 | 0.630 | native_similarity | final_rank_score | -29.5256 | -1.39289 | 20 | 8 | Pose |
| Z45614063 | T11 native IFP available |
T11 selection_import_t11 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -23.6503 | -1.13387 | 19 | 5 | Pose |
| Z45614063 | T05 native IFP available |
T05 selection_import_t05 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -26.2556 | -1.15722 | 17 | 8 | Pose |
| Z45614063 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -24.8813 | -1.05913 | 18 | 5 | Pose |