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 | T01 | T06 | T11 | T15 | T17 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z32661458 | 0.890 | 0.813 | 7 | 0.84 | 0.80 | 0.87 | 0.82 | 0.76 | 0.72 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32661458 | T20 native IFP available |
T20 selection_import_t20 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -17.2298 | -0.576088 | 13 | 7 | Pose |
| Z32661458 | T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -20.7614 | -0.656405 | 14 | 4 | Pose |
| Z32661458 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.6218 | -0.88026 | 19 | 3 | Pose |
| Z32661458 | T15 native IFP available |
T15 selection_import_t15 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -19.8874 | -0.701134 | 13 | 5 | Pose |
| Z32661458 | T06 native IFP available |
T06 selection_import_t06 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -16.9126 | -0.665198 | 19 | 2 | Pose |
| Z32661458 | T17 native IFP available |
T17 selection_import_t17 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -20.8376 | -0.659078 | 22 | 8 | Pose |
| Z32661458 | T19 native IFP available |
T19 selection_import_t19 |
0.716 | 1.000 | 0.188 | native_similarity | final_rank_score | -28.3394 | -0.883815 | 23 | 6 | Pose |