2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30217254 | T12 native IFP available |
T12 selection_import_t12 |
0.905 | 1.000 | 0.727 | native_similarity | final_rank_score | -26.09 | -1.0486 | 16 | 10 | Pose |
| Z30217254 | T08 native IFP available |
T08 selection_import_t08 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -33.2821 | -1.19806 | 15 | 7 | Pose |
| Z30217254 | T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.5819 | -0.970959 | 12 | 5 | Pose |
| Z30217254 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -23.8786 | -0.875255 | 16 | 7 | Pose |
| Z30217254 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -22.0097 | -0.821522 | 12 | 4 | Pose |