1 compounds in matrix
4 best compound-target hits listed
4 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 | T03 | T04 | T09 | T18 |
|---|---|---|---|---|---|---|---|
| Z19574387 | 0.867 | 0.797 | 4 | 0.87 | 0.80 | 0.76 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19574387 | T03 native IFP available |
T03 selection_import_t03 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -23.7831 | -0.976241 | 16 | 2 | Pose |
| Z19574387 | T04 native IFP available |
T04 selection_import_t04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -29.1798 | -1.02812 | 11 | 1 | Pose |
| Z19574387 | T09 native IFP available |
T09 selection_import_t09 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -25.3522 | -0.978423 | 16 | 3 | Pose |
| Z19574387 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -20.2868 | -0.740365 | 12 | 3 | Pose |