1 compounds in matrix
7 best compound-target hits listed
7 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 | T12 | T13 | T14 | T15 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z754931262 | 0.910 | 0.841 | 7 | 0.83 | 0.86 | 0.90 | 0.78 | 0.80 | 0.80 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z754931262 | T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -31.0301 | -0.849366 | 15 | 9 | Pose |
| Z754931262 | T13 native IFP available |
T13 selection_import_t13 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -26.6993 | -0.933108 | 24 | 6 | Pose |
| Z754931262 | T12 native IFP available |
T12 selection_import_t12 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -24.1193 | -0.828649 | 17 | 9 | Pose |
| Z754931262 | T07 native IFP available |
T07 selection_import_t07 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -27.3828 | -0.912231 | 20 | 5 | Pose |
| Z754931262 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -22.6816 | -0.740743 | 16 | 4 | Pose |
| Z754931262 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -10.885 | -0.650692 | 12 | 3 | Pose |
| Z754931262 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -24.1287 | -0.71194 | 13 | 5 | Pose |