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 | T03 | T05 | T08 | T12 | T19 |
|---|---|---|---|---|---|---|---|---|
| Z19281948 | 0.929 | 0.833 | 5 | 0.80 | 0.86 | 0.84 | 0.93 | 0.74 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19281948 | T12 native IFP available |
T12 selection_import_t12 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -26.38 | -0.994231 | 17 | 10 | Pose |
| Z19281948 | T05 native IFP available |
T05 selection_import_t05 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -32.0485 | -1.16618 | 14 | 7 | Pose |
| Z19281948 | T08 native IFP available |
T08 selection_import_t08 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -35.0803 | -1.35169 | 14 | 8 | Pose |
| Z19281948 | T03 native IFP available |
T03 selection_import_t03 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -26.6704 | -1.04419 | 12 | 5 | Pose |
| Z19281948 | T19 native IFP available |
T19 selection_import_t19 |
0.740 | 1.000 | 0.257 | native_similarity | final_rank_score | -30.4597 | -1.16016 | 21 | 7 | Pose |