1 compounds in matrix
7 best compound-target hits listed
7 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 | T02 | T03 | T05 | T12 | T13 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z56853873 | 0.873 | 0.821 | 7 | 0.79 | 0.82 | 0.83 | 0.87 | 0.81 | 0.76 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56853873 | T12 native IFP available |
T12 selection_import_t12 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -28.9875 | -1.0318 | 16 | 10 | Pose |
| Z56853873 | T21 native IFP available |
T21 selection_import_t21 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -24.4034 | -0.935816 | 14 | 7 | Pose |
| Z56853873 | T05 native IFP available |
T05 selection_import_t05 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -31.8052 | -1.06766 | 10 | 5 | Pose |
| Z56853873 | T03 native IFP available |
T03 selection_import_t03 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -23.5994 | -0.963332 | 15 | 3 | Pose |
| Z56853873 | T13 native IFP available |
T13 selection_import_t13 |
0.810 | 1.000 | 0.457 | native_similarity | final_rank_score | -27.4985 | -0.997448 | 16 | 5 | Pose |
| Z56853873 | T02 native IFP available |
T02 selection_import_t02 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -25.4581 | -0.943733 | 15 | 5 | Pose |
| Z56853873 | T17 native IFP available |
T17 selection_import_t17 |
0.761 | 1.000 | 0.316 | native_similarity | final_rank_score | -21.8381 | -0.808865 | 15 | 2 | Pose |