1 compounds in matrix
6 best compound-target hits listed
6 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 | T06 | T08 | T13 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| Z55697787 | 0.928 | 0.841 | 6 | 0.84 | 0.85 | 0.84 | 0.93 | 0.80 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z55697787 | T17 native IFP available |
T17 selection_import_t17 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -21.4074 | -0.743402 | 19 | 6 | Pose |
| Z55697787 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -30.7602 | -1.00413 | 15 | 4 | Pose |
| Z55697787 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -11.5838 | -0.7127 | 19 | 2 | Pose |
| Z55697787 | T13 native IFP available |
T13 selection_import_t13 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -20.4653 | -0.923649 | 21 | 9 | Pose |
| Z55697787 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -18.7344 | -0.675582 | 12 | 3 | Pose |
| Z55697787 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -13.3601 | -0.610102 | 11 | 4 | Pose |