1 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.
| Compound | Best | Mean | Targets | T11 | T12 | T13 | T14 | T15 | T18 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44426251 | 0.918 | 0.822 | 9 | 0.92 | 0.87 | 0.82 | 0.80 | 0.80 | 0.80 | 0.74 | 0.83 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44426251 | T11 native IFP available |
T11 selection_import_t11 |
0.918 | 1.000 | 0.766 | native_similarity | final_rank_score | -16.7183 | -0.748195 | 17 | 5 | Pose |
| Z44426251 | T12 native IFP available |
T12 selection_import_t12 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -26.7623 | -0.772899 | 16 | 10 | Pose |
| Z44426251 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -19.9115 | -0.55661 | 14 | 4 | Pose |
| Z44426251 | T13 native IFP available |
T13 selection_import_t13 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -29.1994 | -0.80261 | 20 | 6 | Pose |
| Z44426251 | T22 native IFP available |
T22 selection_import_t22 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -28.5817 | -0.919621 | 25 | 7 | Pose |
| Z44426251 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -26.2092 | -0.721545 | 17 | 2 | Pose |
| Z44426251 | T14 native IFP available |
T14 selection_import_t14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -21.8599 | -0.69997 | 15 | 5 | Pose |
| Z44426251 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -18.9608 | -0.579105 | 13 | 6 | Pose |
| Z44426251 | T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -35.9737 | -0.96277 | 23 | 7 | Pose |