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 | T05 | T06 | T09 | T13 | T18 |
|---|---|---|---|---|---|---|---|---|
| Z223039568 | 0.838 | 0.811 | 5 | 0.82 | 0.78 | 0.83 | 0.84 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z223039568 | T13 native IFP available |
T13 selection_import_t13 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -27.3958 | -1.20644 | 15 | 13 | Pose |
| Z223039568 | T09 native IFP available |
T09 selection_import_t09 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -22.9764 | -1.11872 | 18 | 4 | Pose |
| Z223039568 | T05 native IFP available |
T05 selection_import_t05 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -27.9441 | -1.21466 | 12 | 3 | Pose |
| Z223039568 | T06 native IFP available |
T06 selection_import_t06 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -23.8 | -1.06455 | 14 | 1 | Pose |
| Z223039568 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -17.1576 | -0.926468 | 13 | 4 | Pose |