4 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 | T04 | T05 | T07 | T08 | T14 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z1521553597 | 0.899 | 0.849 | 2 | 0.80 | 0.90 | |||||
| Z1521553597 | 0.875 | 0.875 | 1 | 0.88 | ||||||
| Z1521553597 | 0.873 | 0.845 | 3 | 0.85 | 0.87 | 0.81 | ||||
| Z1521553597 | 0.835 | 0.835 | 1 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1521553597 | T21 native IFP available |
T21 selection_import_t21 |
0.899 | 1.000 | 0.711 | native_similarity | final_rank_score | -28.7297 | -1.00267 | 16 | 10 | Pose |
| Z1521553597 | T22 native IFP available |
T22 selection_import_t22 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -32.3398 | -1.10613 | 23 | 7 | Pose |
| Z1521553597 | T05 native IFP available |
T05 selection_import_t05 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -26.0163 | -0.943448 | 13 | 4 | Pose |
| Z1521553597 | T04 native IFP available |
T04 selection_import_t04 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -25.5863 | -0.854391 | 12 | 4 | Pose |
| Z1521553597 | T07 native IFP available |
T07 selection_import_t07 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -32.732 | -1.03629 | 15 | 8 | Pose |
| Z1521553597 | T08 native IFP available |
T08 selection_import_t08 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -33.1625 | -1.09219 | 11 | 6 | Pose |
| Z1521553597 | T14 native IFP available |
T14 selection_import_t14 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -21.5664 | -0.727153 | 16 | 6 | Pose |