1 compounds in matrix
8 best compound-target hits listed
8 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 | T05 | T07 | T10 | T11 | T12 | T13 | T14 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
TC275
[H]Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O[H]
|
0.943 | 0.860 | 8 | 0.80 | 0.82 | 0.93 | 0.79 | 0.94 | 0.87 | 0.79 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC275 [H]Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.943 | 1.000 | 0.836 | native_similarity | final_rank_score | -24.9338 | -1.25927 | 15 | 12 | Pose |
| TC275 [H]Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.934 | 1.000 | 0.812 | native_similarity | final_rank_score | -19.3279 | -1.12817 | 15 | 10 | Pose |
| TC275 [H]Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -22.1697 | -1.27909 | 18 | 11 | Pose |
| TC275 [H]Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -18.3838 | -1.33711 | 17 | 9 | Pose |
| TC275 [H]Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -28.3703 | -1.48191 | 11 | 10 | Pose |
| TC275 [H]Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -25.7881 | -1.31477 | 12 | 5 | Pose |
| TC275 [H]Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -17.7732 | -1.07316 | 17 | 5 | Pose |
| TC275 [H]Oc1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -22.0766 | -1.30724 | 12 | 8 | Pose |