2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46095617 [H]Oc1ccc(/C=C(\C#N)C(=O)N([H])C2CCCCC2)cc1O |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -15.9226 | -0.986183 | 16 | 13 | Pose |
| Z46095617 [H]Oc1ccc(/C=C(/C#N)C(=O)N([H])C2CCCCC2)cc1O |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -24.7849 | -1.24005 | 15 | 10 | Pose |
| Z46095617 [H]Oc1ccc(/C=C(/C#N)C(=O)N([H])C2CCCCC2)cc1O |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -17.6086 | -1.12228 | 17 | 4 | Pose |