1 compounds in matrix
5 best compound-target hits listed
5 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 | T06 | T07 | T08 | T12 | T19 |
|---|---|---|---|---|---|---|---|---|
| Z31216093 | 0.876 | 0.808 | 5 | 0.83 | 0.79 | 0.81 | 0.88 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31216093 | T12 native IFP available |
T12 selection_import_t12 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -26.0633 | -1.11807 | 12 | 9 | Pose |
| Z31216093 | T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -18.3525 | -0.875297 | 18 | 0 | Pose |
| Z31216093 | T08 native IFP available |
T08 selection_import_t08 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -30.5748 | -1.18786 | 13 | 5 | Pose |
| Z31216093 | T07 native IFP available |
T07 selection_import_t07 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -31.4742 | -1.21792 | 11 | 2 | Pose |
| Z31216093 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -31.7416 | -1.18378 | 19 | 3 | Pose |