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 | T07 | T10 | T11 | T12 | T15 | T16 | T17 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z92021212 | 0.931 | 0.836 | 9 | 0.89 | 0.93 | 0.89 | 0.86 | 0.79 | 0.78 | 0.89 | 0.79 | 0.70 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z92021212 | T10 native IFP available |
T10 selection_import_t10 |
0.931 | 1.000 | 0.804 | native_similarity | final_rank_score | -23.338 | -0.73996 | 20 | 12 | Pose |
| Z92021212 | T17 native IFP available |
T17 selection_import_t17 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -24.4712 | -0.748973 | 18 | 3 | Pose |
| Z92021212 | T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -22.9327 | -0.738297 | 17 | 4 | Pose |
| Z92021212 | T07 native IFP available |
T07 selection_import_t07 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -31.6224 | -0.944298 | 18 | 5 | Pose |
| Z92021212 | T12 native IFP available |
T12 selection_import_t12 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -27.6232 | -0.896611 | 17 | 10 | Pose |
| Z92021212 | T15 native IFP available |
T15 selection_import_t15 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -23.372 | -0.774735 | 20 | 2 | Pose |
| Z92021212 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -20.531 | -0.63594 | 15 | 2 | Pose |
| Z92021212 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -20.9774 | -0.730577 | 14 | 4 | Pose |
| Z92021212 | T19 native IFP available |
T19 selection_import_t19 |
0.699 | 1.000 | 0.139 | native_similarity | final_rank_score | -29.8517 | -0.972941 | 26 | 9 | Pose |