1 compounds in matrix
2 best compound-target hits listed
2 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.
| Compound | Best | Mean | Targets | T01 | T03 |
|---|---|---|---|---|---|
|
MK34
[H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCOc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2
|
0.862 | 0.840 | 2 | 0.86 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK34 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCOc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2 |
T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -21.2217 | -0.817707 | 20 | 5 | Pose |
| MK34 [H]Oc1c(C)c(C)c2c(c1CC[N@+]([H])(C)CCOc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2 |
T03 native IFP available |
T03 selection_import_t03 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -23.6132 | -0.82748 | 16 | 4 | Pose |