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 | T04 | T05 | T09 | T11 | T21 |
|---|---|---|---|---|---|---|---|---|
| Z2755722093 | 0.959 | 0.838 | 5 | 0.80 | 0.77 | 0.76 | 0.90 | 0.96 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2755722093 | T21 native IFP available |
T21 selection_import_t21 |
0.959 | 1.000 | 0.882 | native_similarity | final_rank_score | -22.3636 | -1.55587 | 15 | 11 | Pose |
| Z2755722093 | T11 native IFP available |
T11 selection_import_t11 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -25.2459 | -1.74067 | 13 | 7 | Pose |
| Z2755722093 | T04 native IFP available |
T04 selection_import_t04 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -21.6586 | -1.57326 | 11 | 6 | Pose |
| Z2755722093 | T05 native IFP available |
T05 selection_import_t05 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -29.942 | -2.02262 | 13 | 5 | Pose |
| Z2755722093 | T09 native IFP available |
T09 selection_import_t09 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -24.5796 | -1.61594 | 16 | 5 | Pose |