2 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 | T08 | T14 | T17 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|
| Z1213668957 | 0.868 | 0.770 | 3 | 0.87 | 0.74 | 0.70 | ||
| Z1213668957 | 0.863 | 0.834 | 2 | 0.80 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1213668957 | T08 native IFP available |
T08 selection_import_t08 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -30.9663 | -1.13725 | 16 | 5 | Pose |
| Z1213668957 | T21 native IFP available |
T21 selection_import_t21 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -27.283 | -0.928533 | 15 | 6 | Pose |
| Z1213668957 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -22.8534 | -0.819674 | 13 | 5 | Pose |
| Z1213668957 | T17 native IFP available |
T17 selection_import_t17 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -22.2341 | -0.784758 | 17 | 3 | Pose |
| Z1213668957 | T19 native IFP available |
T19 selection_import_t19 |
0.703 | 1.000 | 0.151 | native_similarity | final_rank_score | -34.2265 | -1.21836 | 18 | 8 | Pose |