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 | T01 | T02 | T06 | T07 | T09 | T11 | T12 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56940509 | 0.929 | 0.807 | 9 | 0.77 | 0.77 | 0.87 | 0.85 | 0.76 | 0.81 | 0.93 | 0.77 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56940509 | T12 native IFP available |
T12 selection_import_t12 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -24.4524 | -0.927826 | 17 | 7 | Pose |
| Z56940509 | T06 native IFP available |
T06 selection_import_t06 |
0.873 | 1.000 | 0.639 | native_similarity | final_rank_score | -23.3081 | -0.92092 | 19 | 4 | Pose |
| Z56940509 | T07 native IFP available |
T07 selection_import_t07 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -31.9494 | -1.155 | 15 | 3 | Pose |
| Z56940509 | T11 native IFP available |
T11 selection_import_t11 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -27.9611 | -1.01929 | 18 | 5 | Pose |
| Z56940509 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -19.0283 | -0.802515 | 18 | 5 | Pose |
| Z56940509 | T01 native IFP available |
T01 selection_import_t01 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -26.5577 | -0.959439 | 14 | 5 | Pose |
| Z56940509 | T02 native IFP available |
T02 selection_import_t02 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -25.9063 | -0.959208 | 14 | 5 | Pose |
| Z56940509 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -28.0687 | -1.02688 | 14 | 5 | Pose |
| Z56940509 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -31.3015 | -1.09021 | 20 | 6 | Pose |