4 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30217191 | T12 native IFP available |
T12 selection_import_t12 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -24.935 | -1.00399 | 16 | 11 | Pose |
| Z30217191 | T11 native IFP available |
T11 selection_import_t11 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -22.0785 | -0.880266 | 17 | 5 | Pose |
| Z30217191 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -22.8265 | -0.887721 | 14 | 5 | Pose |
| Z30217191 | T08 native IFP available |
T08 selection_import_t08 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -31.4886 | -1.14926 | 15 | 7 | Pose |
| Z30217191 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -24.5425 | -0.864303 | 16 | 6 | Pose |