2 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK152 [H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -22.9301 | -0.823637 | 18 | 11 | Pose |
| MK152 [H]Oc1ccc(CCn2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -18.6157 | -0.811195 | 14 | 13 | Pose |
| MK152 [H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -25.285 | -1.0212 | 20 | 5 | Pose |
| MK152 [H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -22.3807 | -0.854858 | 19 | 7 | Pose |
| MK152 [H]Oc1ccc(CCn2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -17.9033 | -0.820276 | 18 | 4 | Pose |
| MK152 [H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -29.0765 | -0.962012 | 17 | 9 | Pose |
| MK152 [H]Oc1ccc(CCn2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.837 | 1.000 | 0.536 | native_similarity | final_rank_score | -26.8283 | -0.96543 | 17 | 8 | Pose |
| MK152 [H]Oc1ccc(CCn2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.815 | 1.000 | 0.470 | native_similarity | final_rank_score | -16.6012 | -0.791369 | 20 | 4 | Pose |
| MK152 [H]Oc1ccc(CCn2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -20.8755 | -0.695516 | 14 | 4 | Pose |