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 | T03 | T08 | T14 | T15 | T16 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z46078212 | 0.804 | 0.772 | 7 | 0.80 | 0.76 | 0.79 | 0.80 | 0.76 | 0.77 | 0.71 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46078212 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -26.9335 | -0.874468 | 16 | 4 | Pose |
| Z46078212 | T03 native IFP available |
T03 selection_import_t03 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -24.6609 | -1.00322 | 16 | 2 | Pose |
| Z46078212 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -23.5364 | -0.810058 | 12 | 6 | Pose |
| Z46078212 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -23.0742 | -0.810026 | 17 | 6 | Pose |
| Z46078212 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -20.0516 | -0.790757 | 14 | 3 | Pose |
| Z46078212 | T08 native IFP available |
T08 selection_import_t08 |
0.762 | 1.000 | 0.321 | native_similarity | final_rank_score | -35.086 | -1.12411 | 19 | 4 | Pose |
| Z46078212 | T19 native IFP available |
T19 selection_import_t19 |
0.708 | 1.000 | 0.167 | native_similarity | final_rank_score | -38.7245 | -1.2482 | 22 | 2 | Pose |