1 compounds in matrix
12 best compound-target hits listed
12 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 | T05 | T06 | T07 | T11 | T12 | T13 | T16 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275024592 | 0.911 | 0.825 | 12 | 0.82 | 0.81 | 0.82 | 0.84 | 0.91 | 0.88 | 0.77 | 0.80 | 0.75 | 0.77 | 0.85 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275024592 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -26.8047 | -0.916897 | 18 | 7 | Pose |
| Z275024592 | T13 native IFP available |
T13 selection_import_t13 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -28.9454 | -0.924051 | 16 | 10 | Pose |
| Z275024592 | T22 native IFP available |
T22 selection_import_t22 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -31.1436 | -1.05422 | 19 | 10 | Pose |
| Z275024592 | T21 native IFP available |
T21 selection_import_t21 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -25.5192 | -0.926403 | 17 | 7 | Pose |
| Z275024592 | T11 native IFP available |
T11 selection_import_t11 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.7265 | -0.826602 | 12 | 5 | Pose |
| Z275024592 | T07 native IFP available |
T07 selection_import_t07 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -28.5549 | -1.00863 | 14 | 5 | Pose |
| Z275024592 | T05 native IFP available |
T05 selection_import_t05 |
0.821 | 1.000 | 0.487 | native_similarity | final_rank_score | -30.3598 | -0.975688 | 14 | 6 | Pose |
| Z275024592 | T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -20.6961 | -0.943264 | 18 | 1 | Pose |
| Z275024592 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -22.5586 | -0.721821 | 12 | 9 | Pose |
| Z275024592 | T16 native IFP available |
T16 selection_import_t16 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -25.3273 | -0.826777 | 18 | 3 | Pose |
| Z275024592 | T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -24.8371 | -0.814362 | 11 | 7 | Pose |
| Z275024592 | T19 native IFP available |
T19 selection_import_t19 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -32.0683 | -1.09282 | 22 | 3 | Pose |