1 compounds in matrix
9 best compound-target hits listed
9 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 | T05 | T06 | T09 | T11 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31546662 | 0.877 | 0.829 | 9 | 0.82 | 0.82 | 0.88 | 0.82 | 0.86 | 0.87 | 0.78 | 0.81 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31546662 | T05 native IFP available |
T05 selection_import_t05 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -32.1826 | -0.959563 | 16 | 9 | Pose |
| Z31546662 | T11 native IFP available |
T11 selection_import_t11 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -20.346 | -0.722263 | 12 | 5 | Pose |
| Z31546662 | T09 native IFP available |
T09 selection_import_t09 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -30.9615 | -0.826889 | 19 | 3 | Pose |
| Z31546662 | T04 native IFP available |
T04 selection_import_t04 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -27.2045 | -0.718694 | 13 | 1 | Pose |
| Z31546662 | T03 native IFP available |
T03 selection_import_t03 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -30.3287 | -0.916605 | 16 | 3 | Pose |
| Z31546662 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -20.1268 | -0.555035 | 12 | 5 | Pose |
| Z31546662 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -23.8632 | -0.765976 | 21 | 1 | Pose |
| Z31546662 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.8774 | -0.63831 | 15 | 6 | Pose |
| Z31546662 | T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -25.3817 | -0.694922 | 17 | 2 | Pose |