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 | T09 | T10 | T12 | T14 | T19 |
|---|---|---|---|---|---|---|---|---|
| Z64648195 | 0.899 | 0.813 | 5 | 0.79 | 0.87 | 0.90 | 0.76 | 0.74 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z64648195 | T12 native IFP available |
T12 selection_import_t12 |
0.899 | 1.000 | 0.712 | native_similarity | final_rank_score | -24.5104 | -0.887834 | 15 | 10 | Pose |
| Z64648195 | T10 native IFP available |
T10 selection_import_t10 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -22.2419 | -0.819839 | 13 | 13 | Pose |
| Z64648195 | T09 native IFP available |
T09 selection_import_t09 |
0.794 | 1.000 | 0.410 | native_similarity | final_rank_score | -28.7392 | -0.948942 | 17 | 6 | Pose |
| Z64648195 | T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -22.0257 | -0.727277 | 11 | 5 | Pose |
| Z64648195 | T19 native IFP available |
T19 selection_import_t19 |
0.742 | 1.000 | 0.262 | native_similarity | final_rank_score | -23.847 | -1.00826 | 19 | 7 | Pose |