3 compounds in matrix
9 best compound-target hits listed
9 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56175938 | T12 native IFP available |
T12 selection_import_t12 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -25.9741 | -1.07306 | 17 | 7 | Pose |
| Z56175938 | T08 native IFP available |
T08 selection_import_t08 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -28.2306 | -1.23361 | 18 | 4 | Pose |
| Z56175938 | T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -27.1186 | -1.0764 | 15 | 8 | Pose |
| Z56175938 | T06 native IFP available |
T06 selection_import_t06 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -22.2601 | -0.870119 | 17 | 0 | Pose |
| Z56175938 | T05 native IFP available |
T05 selection_import_t05 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -26.9939 | -1.15341 | 14 | 4 | Pose |
| Z56175938 | T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -25.8249 | -0.975086 | 18 | 3 | Pose |
| Z56175938 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -18.8151 | -0.730113 | 6 | 6 | Pose |
| Z56175938 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -22.8247 | -0.900122 | 12 | 6 | Pose |
| Z56175938 | T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -31.3028 | -1.26339 | 18 | 4 | Pose |