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 | T07 | T11 | T14 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|
| Z275022726 | 0.903 | 0.799 | 5 | 0.82 | 0.90 | 0.80 | 0.76 | 0.71 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275022726 | T11 native IFP available |
T11 selection_import_t11 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -24.5546 | -1.1137 | 15 | 5 | Pose |
| Z275022726 | T07 native IFP available |
T07 selection_import_t07 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -29.4257 | -1.44123 | 16 | 7 | Pose |
| Z275022726 | T14 native IFP available |
T14 selection_import_t14 |
0.800 | 1.000 | 0.427 | native_similarity | final_rank_score | -20.4611 | -1.07628 | 11 | 8 | Pose |
| Z275022726 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -21.6201 | -0.993888 | 12 | 6 | Pose |
| Z275022726 | T19 native IFP available |
T19 selection_import_t19 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -33.2394 | -1.45342 | 16 | 6 | Pose |