2 compounds in matrix
4 best compound-target hits listed
4 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 | T13 | T16 | T19 | T20 |
|---|---|---|---|---|---|---|---|
| Z1431006656 | 0.857 | 0.801 | 2 | 0.74 | 0.86 | ||
| Z1431006656 | 0.855 | 0.782 | 2 | 0.85 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1431006656 | T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -19.3223 | -0.661511 | 11 | 6 | Pose |
| Z1431006656 | T13 native IFP available |
T13 selection_import_t13 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -21.4823 | -0.950059 | 19 | 6 | Pose |
| Z1431006656 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -25.3756 | -0.869352 | 14 | 5 | Pose |
| Z1431006656 | T19 native IFP available |
T19 selection_import_t19 |
0.708 | 1.000 | 0.167 | native_similarity | final_rank_score | -24.4957 | -1.084 | 22 | 7 | Pose |