2 compounds in matrix
7 best compound-target hits listed
7 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 | T07 | T13 | T14 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z1269163651 | 0.913 | 0.861 | 3 | 0.82 | 0.85 | 0.91 | ||||
| Z1269163651 | 0.888 | 0.800 | 4 | 0.79 | 0.89 | 0.81 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1269163651 | T21 native IFP available |
T21 selection_import_t21 |
0.913 | 1.000 | 0.751 | native_similarity | final_rank_score | -27.4368 | -1.79816 | 13 | 10 | Pose |
| Z1269163651 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -30.4848 | -2.23948 | 17 | 12 | Pose |
| Z1269163651 | T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -34.5301 | -2.16191 | 11 | 11 | Pose |
| Z1269163651 | T04 native IFP available |
T04 selection_import_t04 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -30.0003 | -1.82493 | 9 | 7 | Pose |
| Z1269163651 | T14 native IFP available |
T14 selection_import_t14 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -24.3155 | -1.734 | 12 | 11 | Pose |
| Z1269163651 | T05 native IFP available |
T05 selection_import_t05 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -29.4997 | -2.31148 | 8 | 14 | Pose |
| Z1269163651 | T17 native IFP available |
T17 selection_import_t17 |
0.710 | 1.000 | 0.173 | native_similarity | final_rank_score | -23.3336 | -1.63935 | 14 | 11 | Pose |