1 compounds in matrix
10 best compound-target hits listed
10 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 | T02 | T03 | T09 | T12 | T13 | T14 | T16 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56787095 | 0.919 | 0.854 | 10 | 0.83 | 0.91 | 0.88 | 0.88 | 0.83 | 0.84 | 0.77 | 0.87 | 0.82 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56787095 | T22 native IFP available |
T22 selection_import_t22 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -26.2177 | -0.811438 | 24 | 12 | Pose |
| Z56787095 | T03 native IFP available |
T03 selection_import_t03 |
0.913 | 1.000 | 0.750 | native_similarity | final_rank_score | -33.1254 | -0.8542 | 21 | 4 | Pose |
| Z56787095 | T12 native IFP available |
T12 selection_import_t12 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -25.239 | -0.713708 | 16 | 7 | Pose |
| Z56787095 | T09 native IFP available |
T09 selection_import_t09 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -28.5262 | -0.717572 | 21 | 3 | Pose |
| Z56787095 | T17 native IFP available |
T17 selection_import_t17 |
0.870 | 1.000 | 0.629 | native_similarity | final_rank_score | -23.5693 | -0.587649 | 21 | 5 | Pose |
| Z56787095 | T14 native IFP available |
T14 selection_import_t14 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -21.4116 | -0.624881 | 14 | 9 | Pose |
| Z56787095 | T13 native IFP available |
T13 selection_import_t13 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -27.9931 | -0.829802 | 23 | 13 | Pose |
| Z56787095 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -22.9505 | -0.719774 | 19 | 3 | Pose |
| Z56787095 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -17.2386 | -0.509693 | 12 | 7 | Pose |
| Z56787095 | T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -27.1972 | -0.684945 | 13 | 5 | Pose |