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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_48 [H]N(C(=O)c1cnc(-c2cn([H])c3ncccc23)s1)[C@H](Cc1ccccc1)C[N+]([H])([H])[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -23.7054 | -1.02465 | 18 | 6 | Pose |
| KB_HAT_48 [H]N(C(=O)c1cnc(-c2cn([H])c3ncccc23)s1)[C@@H](Cc1ccccc1)C[N+]([H])([H])[H] |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -18.0037 | -0.91976 | 18 | 1 | Pose |
| KB_HAT_48 [H]N(C(=O)c1cnc(-c2cn([H])c3ncccc23)s1)[C@@H](Cc1ccccc1)C[N+]([H])([H])[H] |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.835 | 1.000 | 0.527 | native_similarity | final_rank_score | -21.37 | -1.0614 | 16 | 8 | Pose |
| KB_HAT_48 [H]N(C(=O)c1cnc(-c2cn([H])c3ncccc23)s1)[C@H](Cc1ccccc1)C[N+]([H])([H])[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -19.0266 | -0.880775 | 17 | 1 | Pose |
| KB_HAT_48 [H]N(C(=O)c1cnc(-c2cn([H])c3ncccc23)s1)[C@H](Cc1ccccc1)C[N+]([H])([H])[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -23.5798 | -1.12947 | 14 | 3 | Pose |
| KB_HAT_48 [H]N(C(=O)c1cnc(-c2cn([H])c3ncccc23)s1)[C@@H](Cc1ccccc1)C[N+]([H])([H])[H] |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.752 | 1.000 | 0.293 | native_similarity | final_rank_score | -25.5241 | -1.21859 | 23 | 5 | Pose |