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 | T11 | T12 | T20 |
|---|---|---|---|---|---|---|---|---|
| Z30004883 | 0.901 | 0.844 | 5 | 0.80 | 0.85 | 0.89 | 0.90 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30004883 | T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -18.7008 | -0.957326 | 20 | 8 | Pose |
| Z30004883 | T11 native IFP available |
T11 selection_import_t11 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -23.265 | -0.775872 | 15 | 3 | Pose |
| Z30004883 | T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -26.8691 | -1.09889 | 14 | 6 | Pose |
| Z30004883 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -11.6422 | -0.7585 | 17 | 2 | Pose |
| Z30004883 | T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -12.7596 | -0.645356 | 10 | 6 | Pose |