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 | T06 | T07 | T09 | T11 | T19 |
|---|---|---|---|---|---|---|---|---|
| Z57300846 | 0.873 | 0.811 | 5 | 0.82 | 0.85 | 0.78 | 0.87 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57300846 | T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -21.6757 | -0.916086 | 18 | 4 | Pose |
| Z57300846 | T07 native IFP available |
T07 selection_import_t07 |
0.850 | 1.000 | 0.573 | native_similarity | final_rank_score | -29.0601 | -1.09385 | 17 | 0 | Pose |
| Z57300846 | T06 native IFP available |
T06 selection_import_t06 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -20.7183 | -0.804495 | 18 | 3 | Pose |
| Z57300846 | T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -24.2852 | -0.925498 | 16 | 6 | Pose |
| Z57300846 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -30.5929 | -1.09457 | 21 | 7 | Pose |