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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30225126 [H]N(C(=O)[C@@H]1CC(=O)N(c2cccc(SC)c2)C1)c1cccc(S(=O)(=O)N2CCCC2)c1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -24.6016 | -0.800001 | 19 | 2 | Pose |
| Z30225126 [H]N(C(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1)c1cccc(S(=O)(=O)N2CCCC2)c1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -22.7323 | -0.850343 | 17 | 2 | Pose |
| Z30225126 [H]N(C(=O)[C@@H]1CC(=O)N(c2cccc(SC)c2)C1)c1cccc(S(=O)(=O)N2CCCC2)c1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -16.4608 | -0.468798 | 11 | 4 | Pose |