2 compounds in matrix
6 best compound-target hits listed
6 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC392 [H]Oc1ccc(CCc2noc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -23.1893 | -0.929592 | 16 | 10 | Pose |
| TC392 [H]Oc1ccc(CCc2noc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H] |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -26.5489 | -1.04133 | 21 | 9 | Pose |
| TC392 [H]Oc1ccc(CCc2noc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H] |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -28.8915 | -0.992564 | 18 | 4 | Pose |
| TC392 [H]Oc1ccc(CCc2noc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -22.9333 | -0.900549 | 17 | 4 | Pose |
| TC392 [H]Oc1ccc(CCc2noc([C@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -19.8436 | -0.834823 | 18 | 4 | Pose |
| TC392 [H]Oc1ccc(CCc2noc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)n2)cc1O[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -19.5389 | -0.719092 | 14 | 5 | Pose |