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 | T04 | T12 | T14 | T19 |
|---|---|---|---|---|---|---|---|
| Z2694498001 | 0.830 | 0.797 | 2 | 0.83 | 0.76 | ||
| Z2694498001 | 0.792 | 0.766 | 2 | 0.79 | 0.74 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2694498001 | T12 native IFP available |
T12 selection_import_t12 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -27.0515 | -1.15981 | 9 | 12 | Pose |
| Z2694498001 | T04 native IFP available |
T04 selection_import_t04 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -22.9205 | -1.03876 | 11 | 4 | Pose |
| Z2694498001 | T14 native IFP available |
T14 selection_import_t14 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -21.7315 | -0.976798 | 10 | 6 | Pose |
| Z2694498001 | T19 native IFP available |
T19 selection_import_t19 |
0.740 | 1.000 | 0.258 | native_similarity | final_rank_score | -30.8999 | -1.33053 | 17 | 8 | Pose |