2 compounds in matrix
4 best compound-target hits listed
4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCc1ccc(NS(C)(=O)=O)cc1)CCC(C)(C)O2 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -16.2823 | -0.604967 | 11 | 8 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CCN(C)CCc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2 |
T10 native IFP available |
T10 selection_import_t10 |
0.933 | 1.000 | 0.809 | native_similarity | final_rank_score | -23.9872 | -0.790534 | 15 | 11 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCc1ccc(NS(C)(=O)=O)cc1)CCC(C)(C)O2 |
T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -22.2376 | -0.843483 | 18 | 3 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCc1ccc(NS(C)(=O)=O)cc1)CCC(C)(C)O2 |
T11 native IFP available |
T11 selection_import_t11 |
0.840 | 1.000 | 0.543 | native_similarity | final_rank_score | -17.9078 | -0.830247 | 17 | 4 | Pose |