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 | T05 | T10 | T12 | T15 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| Z19055763 | 0.866 | 0.819 | 6 | 0.84 | 0.82 | 0.87 | 0.83 | 0.72 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19055763 | T12 native IFP available |
T12 selection_import_t12 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -23.0119 | -0.878858 | 16 | 8 | Pose |
| Z19055763 | T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -27.1337 | -0.937897 | 12 | 3 | Pose |
| Z19055763 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -11.0943 | -0.609916 | 9 | 3 | Pose |
| Z19055763 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -18.9109 | -0.72991 | 15 | 5 | Pose |
| Z19055763 | T10 native IFP available |
T10 selection_import_t10 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.249 | -0.758968 | 15 | 7 | Pose |
| Z19055763 | T19 native IFP available |
T19 selection_import_t19 |
0.717 | 1.000 | 0.190 | native_similarity | final_rank_score | -29.4046 | -1.08153 | 22 | 5 | Pose |