1 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 | T11 | T12 | T15 |
|---|---|---|---|---|---|---|---|
| Z30857856 | 0.911 | 0.846 | 4 | 0.80 | 0.89 | 0.91 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30857856 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -27.1738 | -1.3616 | 17 | 11 | Pose |
| Z30857856 | T11 native IFP available |
T11 selection_import_t11 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -23.551 | -1.30158 | 17 | 4 | Pose |
| Z30857856 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -23.2167 | -1.14591 | 13 | 0 | Pose |
| Z30857856 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -21.5038 | -1.12051 | 16 | 8 | Pose |