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 | T01 | T03 | T04 | T05 | T06 | T08 |
|---|---|---|---|---|---|---|---|---|---|
| Z16379965 | 0.858 | 0.834 | 6 | 0.81 | 0.85 | 0.81 | 0.86 | 0.83 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16379965 | T05 native IFP available |
T05 selection_import_t05 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -26.9054 | -1.10353 | 16 | 3 | Pose |
| Z16379965 | T03 native IFP available |
T03 selection_import_t03 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -24.893 | -1.03004 | 16 | 3 | Pose |
| Z16379965 | T08 native IFP available |
T08 selection_import_t08 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -33.4222 | -1.23452 | 16 | 2 | Pose |
| Z16379965 | T06 native IFP available |
T06 selection_import_t06 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -21.1257 | -0.91303 | 17 | 2 | Pose |
| Z16379965 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -25.1506 | -1.00414 | 11 | 2 | Pose |
| Z16379965 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -25.1023 | -0.985425 | 16 | 3 | Pose |