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 | T12 | T18 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z30932461 | 0.946 | 0.848 | 5 | 0.95 | 0.76 | 0.73 | 0.87 | 0.94 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30932461 | T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -28.8737 | -1.15728 | 18 | 14 | Pose |
| Z30932461 | T22 native IFP available |
T22 selection_import_t22 |
0.940 | 1.000 | 0.827 | native_similarity | final_rank_score | -37.6138 | -1.49588 | 22 | 12 | Pose |
| Z30932461 | T21 native IFP available |
T21 selection_import_t21 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -25.0463 | -0.989094 | 15 | 10 | Pose |
| Z30932461 | T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -24.2548 | -0.899623 | 14 | 9 | Pose |
| Z30932461 | T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.218 | native_similarity | final_rank_score | -33.2714 | -1.31228 | 17 | 9 | Pose |