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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK42 [H]Oc1c(C)c(C)c2c(c1CC[N+]1([H])CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.4565 | -0.861829 | 17 | 4 | Pose |
| MK42 [H]Oc1c(C)c(C)c2c(c1CC[N+]1([H])CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T14 native IFP available |
T14 selection_import_t14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -18.2324 | -0.656169 | 15 | 9 | Pose |
| MK42 [H]Oc1c(C)c(C)c2c(c1CCN1CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T11 native IFP available |
T11 selection_import_t11 |
0.799 | 1.000 | 0.424 | native_similarity | final_rank_score | -20.8326 | -0.694728 | 18 | 2 | Pose |
| MK42 [H]Oc1c(C)c(C)c2c(c1CCN1CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.314 | native_similarity | final_rank_score | -18.9823 | -0.724942 | 24 | 7 | Pose |