1 compounds in matrix
6 best compound-target hits listed
6 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 | T03 | T06 | T11 | T12 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z73416904 | 0.914 | 0.838 | 6 | 0.78 | 0.80 | 0.91 | 0.90 | 0.79 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z73416904 | T11 native IFP available |
T11 selection_import_t11 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -28.0656 | -0.901399 | 15 | 4 | Pose |
| Z73416904 | T12 native IFP available |
T12 selection_import_t12 |
0.905 | 1.000 | 0.727 | native_similarity | final_rank_score | -29.7352 | -0.923116 | 16 | 11 | Pose |
| Z73416904 | T22 native IFP available |
T22 selection_import_t22 |
0.836 | 1.000 | 0.530 | native_similarity | final_rank_score | -31.4245 | -1.03651 | 23 | 13 | Pose |
| Z73416904 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.8571 | -0.743905 | 17 | 2 | Pose |
| Z73416904 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -20.0918 | -0.679833 | 11 | 4 | Pose |
| Z73416904 | T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -27.1056 | -0.876746 | 15 | 4 | Pose |