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 | T04 | T09 | T11 | T12 | T13 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| Z30538241 | 0.911 | 0.847 | 6 | 0.81 | 0.79 | 0.86 | 0.91 | 0.91 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30538241 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -27.7342 | -1.06071 | 18 | 14 | Pose |
| Z30538241 | T13 native IFP available |
T13 selection_import_t13 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -25.3261 | -1.0679 | 21 | 11 | Pose |
| Z30538241 | T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -30.2191 | -1.02442 | 17 | 4 | Pose |
| Z30538241 | T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -19.9172 | -0.88649 | 15 | 0 | Pose |
| Z30538241 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -22.8393 | -0.8047 | 12 | 5 | Pose |
| Z30538241 | T09 native IFP available |
T09 selection_import_t09 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -29.0312 | -0.963063 | 15 | 4 | Pose |