2 compounds in matrix
11 best compound-target hits listed
11 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49597823 | T10 native IFP available |
T10 selection_import_t10 |
0.921 | 1.000 | 0.774 | native_similarity | final_rank_score | -20.1581 | -0.634517 | 18 | 11 | Pose |
| Z49597823 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -22.3926 | -0.711207 | 22 | 8 | Pose |
| Z49597823 | T11 native IFP available |
T11 selection_import_t11 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -26.5323 | -0.682535 | 15 | 7 | Pose |
| Z49597823 | T22 native IFP available |
T22 selection_import_t22 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -34.339 | -0.82917 | 18 | 10 | Pose |
| Z49597823 | T12 native IFP available |
T12 selection_import_t12 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -22.0084 | -0.691741 | 16 | 7 | Pose |
| Z49597823 | T04 native IFP available |
T04 selection_import_t04 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -25.0747 | -0.617165 | 13 | 3 | Pose |
| Z49597823 | T07 native IFP available |
T07 selection_import_t07 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -34.6794 | -0.836047 | 19 | 4 | Pose |
| Z49597823 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -19.891 | -0.695886 | 18 | 3 | Pose |
| Z49597823 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -29.0018 | -0.733243 | 18 | 4 | Pose |
| Z49597823 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -14.1151 | -0.58979 | 15 | 3 | Pose |
| Z49597823 | T17 native IFP available |
T17 selection_import_t17 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -28.2621 | -0.709367 | 23 | 7 | Pose |