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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK221 [H]Oc1ccc(CCCn2cc(CC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -22.6879 | -0.738143 | 18 | 4 | Pose |
| MK221 [H]Oc1ccc(CCCn2cc(CC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.818 | 1.000 | 0.479 | native_similarity | final_rank_score | -21.4215 | -0.801816 | 19 | 4 | Pose |
| MK221 [H]Oc1ccc(CCCn2cc(CC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -22.1827 | -0.753355 | 20 | 4 | Pose |