1 compounds in matrix
9 best compound-target hits listed
9 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 | T08 | T09 | T10 | T12 | T14 | T15 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45635483 | 0.966 | 0.840 | 9 | 0.84 | 0.83 | 0.78 | 0.97 | 0.90 | 0.79 | 0.79 | 0.73 | 0.94 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45635483 | T10 native IFP available |
T10 selection_import_t10 |
0.966 | 1.000 | 0.904 | native_similarity | final_rank_score | -26.4406 | -1.15028 | 16 | 13 | Pose |
| Z45635483 | T21 native IFP available |
T21 selection_import_t21 |
0.935 | 1.000 | 0.815 | native_similarity | final_rank_score | -25.9775 | -1.18521 | 16 | 10 | Pose |
| Z45635483 | T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -26.7149 | -1.18347 | 17 | 11 | Pose |
| Z45635483 | T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.530 | native_similarity | final_rank_score | -25.7672 | -1.16465 | 15 | 9 | Pose |
| Z45635483 | T08 native IFP available |
T08 selection_import_t08 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -28.1168 | -1.32395 | 13 | 8 | Pose |
| Z45635483 | T14 native IFP available |
T14 selection_import_t14 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -22.5121 | -0.983196 | 13 | 9 | Pose |
| Z45635483 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -21.7643 | -0.982393 | 10 | 6 | Pose |
| Z45635483 | T09 native IFP available |
T09 selection_import_t09 |
0.778 | 1.000 | 0.367 | native_similarity | final_rank_score | -23.7226 | -1.09042 | 14 | 6 | Pose |
| Z45635483 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -29.0433 | -1.31011 | 20 | 12 | Pose |