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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45956789 [H]Oc1cccc2ccc(/C=C\c3ccccc3Br)nc12 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -28.935 | -1.5518 | 14 | 3 | Pose |
| Z45956789 [H]Oc1cccc2ccc(/C=C/c3ccccc3Br)nc12 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -15.9422 | -0.915692 | 9 | 1 | Pose |