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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK32 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@@H]1CCSS1)O2 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -22.6349 | -0.711398 | 21 | 4 | Pose |
| MK32 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@@H]1CCSS1)O2 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -20.4925 | -0.702406 | 19 | 4 | Pose |
| MK32 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@H]1CCSS1)O2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.8198 | -0.768242 | 17 | 3 | Pose |