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 | T05 | T11 | T12 | T14 | T16 | T17 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56775819 | 0.922 | 0.822 | 9 | 0.85 | 0.82 | 0.90 | 0.74 | 0.73 | 0.84 | 0.71 | 0.92 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56775819 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -19.8585 | -0.770281 | 12 | 5 | Pose |
| Z56775819 | T21 native IFP available |
T21 selection_import_t21 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -23.3803 | -0.93199 | 17 | 13 | Pose |
| Z56775819 | T12 native IFP available |
T12 selection_import_t12 |
0.895 | 1.000 | 0.700 | native_similarity | final_rank_score | -27.6675 | -1.07502 | 20 | 13 | Pose |
| Z56775819 | T05 native IFP available |
T05 selection_import_t05 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -30.0605 | -1.16787 | 15 | 6 | Pose |
| Z56775819 | T17 native IFP available |
T17 selection_import_t17 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -22.453 | -0.925088 | 16 | 7 | Pose |
| Z56775819 | T11 native IFP available |
T11 selection_import_t11 |
0.822 | 1.000 | 0.493 | native_similarity | final_rank_score | -21.4623 | -0.956395 | 11 | 4 | Pose |
| Z56775819 | T14 native IFP available |
T14 selection_import_t14 |
0.736 | 1.000 | 0.244 | native_similarity | final_rank_score | -27.791 | -1.06992 | 14 | 9 | Pose |
| Z56775819 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -23.0358 | -0.940747 | 13 | 6 | Pose |
| Z56775819 | T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -32.6993 | -1.41509 | 20 | 6 | Pose |