3 compounds in matrix
3 best compound-target hits listed
3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57183373 [H]Oc1ccc(-c2oc3cc(=O)cc(O[H])c-3c(O[H])c2O)cc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -17.0893 | -0.896774 | 10 | 6 | Pose |
| Z57183373 [H]Oc1ccc(-c2oc3cc(O[H])cc(=O)c-3c(O[H])c2O)cc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.879 | 1.000 | 0.656 | native_similarity | final_rank_score | -31.7527 | -1.51623 | 17 | 8 | Pose |
| Z57183373 [H]Oc1ccc(-c2oc3cc(O)cc(O[H])c3c(=O)c2O[H])cc1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -24.8086 | -1.25299 | 15 | 10 | Pose |