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 | T06 | T12 | T13 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|
| Z1213679939 | 0.900 | 0.854 | 5 | 0.79 | 0.89 | 0.90 | 0.79 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1213679939 | T13 native IFP available |
T13 selection_import_t13 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -32.2082 | -0.889061 | 19 | 9 | Pose |
| Z1213679939 | T21 native IFP available |
T21 selection_import_t21 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -26.3784 | -0.826478 | 17 | 10 | Pose |
| Z1213679939 | T12 native IFP available |
T12 selection_import_t12 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -31.682 | -0.944851 | 16 | 10 | Pose |
| Z1213679939 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -26.8406 | -0.627989 | 11 | 7 | Pose |
| Z1213679939 | T06 native IFP available |
T06 selection_import_t06 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -25.1545 | -0.79421 | 18 | 4 | Pose |