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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46589685 [H]Oc1ccc(/C=C\C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1O[H] |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.930 | 1.000 | 0.800 | native_similarity | final_rank_score | -18.9897 | -0.677526 | 17 | 7 | Pose |
| Z46589685 [H]Oc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1O |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -16.9574 | -0.988051 | 20 | 9 | Pose |
| Z46589685 [H]Oc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1O |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -23.2963 | -0.91101 | 16 | 5 | Pose |
| Z46589685 [H]Oc1ccc(/C=C\C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1O[H] |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -22.7818 | -0.834277 | 11 | 3 | Pose |