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 | T01 | T07 | T09 | T12 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z1939360435 | 0.887 | 0.852 | 5 | 0.84 | 0.86 | 0.83 | 0.89 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1939360435 | T12 native IFP available |
T12 selection_import_t12 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -23.612 | -0.912563 | 16 | 10 | Pose |
| Z1939360435 | T07 native IFP available |
T07 selection_import_t07 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -26.642 | -1.04731 | 18 | 8 | Pose |
| Z1939360435 | T22 native IFP available |
T22 selection_import_t22 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -30.4478 | -1.12108 | 20 | 6 | Pose |
| Z1939360435 | T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -20.5979 | -0.853857 | 18 | 3 | Pose |
| Z1939360435 | T09 native IFP available |
T09 selection_import_t09 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -23.2983 | -0.867169 | 19 | 5 | Pose |