1 compounds in matrix
5 best compound-target hits listed
5 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 | T11 | T14 | T19 |
|---|---|---|---|---|---|---|---|---|
| Z32749009 | 0.858 | 0.819 | 5 | 0.84 | 0.86 | 0.86 | 0.79 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32749009 | T09 native IFP available |
T09 selection_import_t09 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -21.5206 | -0.825933 | 19 | 3 | Pose |
| Z32749009 | T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -29.7728 | -0.880778 | 16 | 3 | Pose |
| Z32749009 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -25.4239 | -0.835204 | 17 | 2 | Pose |
| Z32749009 | T14 native IFP available |
T14 selection_import_t14 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.4009 | -0.735347 | 17 | 5 | Pose |
| Z32749009 | T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -29.0756 | -1.02776 | 22 | 4 | Pose |