2 compounds in matrix
4 best compound-target hits listed
4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49606031 [H]Oc1cc(/C=N/N=C(\O)c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1O |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -21.4121 | -0.832832 | 15 | 12 | Pose |
| Z49606031 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1O |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -24.2386 | -0.953383 | 17 | 13 | Pose |
| Z49606031 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1O |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -30.6235 | -1.02569 | 13 | 9 | Pose |
| Z49606031 [H]Oc1cc(/C=N/N=C(\O)c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1O |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -25.9872 | -0.768255 | 15 | 6 | Pose |