4 compounds in matrix
11 best compound-target hits listed
11 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49605089 | T12 native IFP available |
T12 selection_import_t12 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -32.9951 | -1.10874 | 19 | 11 | Pose |
| Z49605089 | T05 native IFP available |
T05 selection_import_t05 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -26.6388 | -0.967161 | 14 | 7 | Pose |
| Z49605089 | T08 native IFP available |
T08 selection_import_t08 |
0.906 | 1.000 | 0.733 | native_similarity | final_rank_score | -35.3217 | -1.11671 | 15 | 7 | Pose |
| Z49605089 | T11 native IFP available |
T11 selection_import_t11 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -24.2424 | -0.884447 | 15 | 10 | Pose |
| Z49605089 | T22 native IFP available |
T22 selection_import_t22 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -33.2396 | -1.20946 | 19 | 11 | Pose |
| Z49605089 | T07 native IFP available |
T07 selection_import_t07 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -31.0616 | -1.05759 | 16 | 5 | Pose |
| Z49605089 | T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -22.8409 | -0.887105 | 17 | 6 | Pose |
| Z49605089 | T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -23.177 | -0.820122 | 16 | 4 | Pose |
| Z49605089 | T15 native IFP available |
T15 selection_import_t15 |
0.751 | 1.000 | 0.289 | native_similarity | final_rank_score | -23.0043 | -0.857456 | 16 | 10 | Pose |
| Z49605089 | T19 native IFP available |
T19 selection_import_t19 |
0.746 | 1.000 | 0.274 | native_similarity | final_rank_score | -30.0286 | -1.17956 | 21 | 7 | Pose |
| Z49605089 | T16 native IFP available |
T16 selection_import_t16 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -18.3671 | -0.788601 | 11 | 4 | Pose |