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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK10 [H]Oc1c(C)c(C)c2c(c1CN1CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T10 native IFP available |
T10 selection_import_t10 |
0.933 | 1.000 | 0.809 | native_similarity | final_rank_score | -23.921 | -0.752691 | 15 | 10 | Pose |
| MK10 [H]Oc1c(C)c(C)c2c(c1CN1CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T21 native IFP available |
T21 selection_import_t21 |
0.929 | 1.000 | 0.798 | native_similarity | final_rank_score | -23.2356 | -0.75256 | 17 | 14 | Pose |
| MK10 [H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T13 native IFP available |
T13 selection_import_t13 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -23.8486 | -0.856708 | 17 | 7 | Pose |
| MK10 [H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T01 native IFP available |
T01 selection_import_t01 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -26.4227 | -0.7986 | 20 | 2 | Pose |
| MK10 [H]Oc1c(C)c(C)c2c(c1C[N+]1([H])CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T17 native IFP available |
T17 selection_import_t17 |
0.855 | 1.000 | 0.587 | native_similarity | final_rank_score | -25.8817 | -0.768814 | 20 | 6 | Pose |
| MK10 [H]Oc1c(C)c(C)c2c(c1CN1CCN(c3ccc(N([H])S(C)(=O)=O)cc3)CC1)CCC(C)(C)O2 |
T11 native IFP available |
T11 selection_import_t11 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -22.6819 | -0.810619 | 21 | 2 | Pose |