1 compounds in matrix
7 best compound-target hits listed
7 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 | T05 | T07 | T09 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z16872527 | 0.866 | 0.815 | 7 | 0.87 | 0.80 | 0.83 | 0.82 | 0.79 | 0.74 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16872527 | T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -27.9962 | -1.01357 | 20 | 0 | Pose |
| Z16872527 | T21 native IFP available |
T21 selection_import_t21 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -24.3945 | -0.901717 | 13 | 9 | Pose |
| Z16872527 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -27.3518 | -1.09735 | 15 | 4 | Pose |
| Z16872527 | T07 native IFP available |
T07 selection_import_t07 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -30.4088 | -1.15811 | 15 | 4 | Pose |
| Z16872527 | T03 native IFP available |
T03 selection_import_t03 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -25.9507 | -0.966118 | 12 | 4 | Pose |
| Z16872527 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -25.5543 | -0.901451 | 17 | 1 | Pose |
| Z16872527 | T19 native IFP available |
T19 selection_import_t19 |
0.741 | 1.000 | 0.260 | native_similarity | final_rank_score | -32.4681 | -1.17112 | 20 | 4 | Pose |