2 compounds in matrix
5 best compound-target hits listed
5 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK217 [H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -23.1999 | -0.857926 | 19 | 4 | Pose |
| MK217 [H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H] |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -28.665 | -1.02891 | 19 | 4 | Pose |
| MK217 [H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.3471 | -0.854583 | 17 | 2 | Pose |
| MK217 [H]Oc1ccc(CCc2nnc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -27.0074 | -0.963521 | 18 | 4 | Pose |
| MK217 [H]Oc1ccc(CCc2nnc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)s2)cc1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -20.0163 | -0.863187 | 14 | 8 | Pose |