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 | T02 | T09 | T13 | T14 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z56831485 | 0.923 | 0.847 | 6 | 0.84 | 0.80 | 0.92 | 0.83 | 0.80 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56831485 | T13 native IFP available |
T13 selection_import_t13 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -25.0007 | -0.976484 | 18 | 8 | Pose |
| Z56831485 | T22 native IFP available |
T22 selection_import_t22 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -29.6046 | -1.19062 | 21 | 9 | Pose |
| Z56831485 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.6402 | -0.84976 | 20 | 1 | Pose |
| Z56831485 | T14 native IFP available |
T14 selection_import_t14 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -18.014 | -0.743307 | 15 | 6 | Pose |
| Z56831485 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -17.0492 | -0.63605 | 10 | 4 | Pose |
| Z56831485 | T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -18.7227 | -0.844482 | 18 | 5 | Pose |