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 | T07 | T08 | T14 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| Z25778757 | 0.922 | 0.827 | 6 | 0.84 | 0.82 | 0.81 | 0.79 | 0.78 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25778757 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -15.9625 | -0.540965 | 12 | 3 | Pose |
| Z25778757 | T07 native IFP available |
T07 selection_import_t07 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -21.7341 | -0.92298 | 18 | 3 | Pose |
| Z25778757 | T08 native IFP available |
T08 selection_import_t08 |
0.817 | 1.000 | 0.477 | native_similarity | final_rank_score | -25.9835 | -0.978889 | 16 | 3 | Pose |
| Z25778757 | T14 native IFP available |
T14 selection_import_t14 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -22.2796 | -0.671895 | 16 | 5 | Pose |
| Z25778757 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -35.0462 | -0.91104 | 16 | 4 | Pose |
| Z25778757 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -23.941 | -0.721784 | 14 | 4 | Pose |