2 compounds in matrix
8 best compound-target hits listed
8 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56575886 | T07 native IFP available |
T07 selection_import_t07 |
0.857 | 1.000 | 0.593 | native_similarity | final_rank_score | -28.0315 | -0.939978 | 17 | 2 | Pose |
| Z56575886 | T02 native IFP available |
T02 selection_import_t02 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -23.4592 | -0.899914 | 20 | 1 | Pose |
| Z56575886 | T17 native IFP available |
T17 selection_import_t17 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -17.0795 | -0.697649 | 18 | 2 | Pose |
| Z56575886 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -20.8408 | -0.708222 | 12 | 2 | Pose |
| Z56575886 | T21 native IFP available |
T21 selection_import_t21 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -20.7444 | -0.823463 | 12 | 10 | Pose |
| Z56575886 | T06 native IFP available |
T06 selection_import_t06 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -21.31 | -0.842285 | 19 | 1 | Pose |
| Z56575886 | T03 native IFP available |
T03 selection_import_t03 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -26.105 | -0.924225 | 17 | 2 | Pose |
| Z56575886 | T09 native IFP available |
T09 selection_import_t09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -24.5626 | -0.877617 | 17 | 3 | Pose |