1 compounds in matrix
5 best compound-target hits listed
5 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 | T02 | T04 | T08 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|
| Z17586786 | 0.842 | 0.773 | 5 | 0.75 | 0.84 | 0.80 | 0.76 | 0.71 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z17586786 | T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -28.3281 | -0.961098 | 13 | 3 | Pose |
| Z17586786 | T08 native IFP available |
T08 selection_import_t08 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -33.975 | -1.12119 | 11 | 8 | Pose |
| Z17586786 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -24.9962 | -0.787138 | 11 | 6 | Pose |
| Z17586786 | T02 native IFP available |
T02 selection_import_t02 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -25.582 | -0.849421 | 12 | 3 | Pose |
| Z17586786 | T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -31.144 | -1.06535 | 20 | 6 | Pose |