2 compounds in matrix
2 best compound-target hits listed
2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56792679 COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1O |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.947 | 1.000 | 0.850 | native_similarity | final_rank_score | -18.7684 | -1.00311 | 16 | 10 | Pose |
| Z56792679 [H]Oc1cc(/C=N\Nc2nc3ccccc3o2)ccc1OC |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -12.0373 | -0.930363 | 9 | 2 | Pose |