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 | T09 | T14 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|
| Z30879401 | 0.922 | 0.833 | 5 | 0.90 | 0.79 | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30879401 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -19.2224 | -0.62049 | 12 | 6 | Pose |
| Z30879401 | T09 native IFP available |
T09 selection_import_t09 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -24.9157 | -0.821197 | 18 | 4 | Pose |
| Z30879401 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.5334 | -0.718914 | 10 | 4 | Pose |
| Z30879401 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -20.5292 | -0.743418 | 15 | 1 | Pose |
| Z30879401 | T17 native IFP available |
T17 selection_import_t17 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -21.2854 | -0.720981 | 16 | 2 | Pose |