1 compounds in matrix
7 best compound-target hits listed
7 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 | T03 | T05 | T06 | T07 | T12 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
|
Z1501475005
[H]OC(=O)CC[C@H](C(=O)O[H])N([H])C(=O)c1ccc(CCc2cn([H])c3c2c(O[H])nc(N([H])[H])[n+]3[H])cc1
|
0.946 | 0.887 | 7 | 0.89 | 0.92 | 0.95 | 0.89 | 0.90 | 0.78 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1501475005 [H]OC(=O)CC[C@H](C(=O)O[H])N([H])C(=O)c1ccc(CCc2cn([H])c3c2c(O[H])nc(N([H])[H])[n+]3[H])cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.946 | 1.000 | 0.845 | native_similarity | final_rank_score | -23.7009 | -0.995065 | 22 | 13 | Pose |
| Z1501475005 [H]OC(=O)CC[C@H](C(=O)O[H])N([H])C(=O)c1ccc(CCc2cn([H])c3c2c(O[H])nc(N([H])[H])[n+]3[H])cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.920 | 1.000 | 0.772 | native_similarity | final_rank_score | -22.3742 | -1.00935 | 15 | 7 | Pose |
| Z1501475005 [H]OC(=O)CC[C@H](C(=O)O[H])N([H])C(=O)c1ccc(CCc2cn([H])c3c2c(O[H])nc(N([H])[H])[n+]3[H])cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -25.5903 | -0.942133 | 20 | 15 | Pose |
| Z1501475005 [H]OC(=O)CC[C@H](C(=O)O[H])N([H])C(=O)c1ccc(CCc2cn([H])c3c2c(O[H])nc(N([H])[H])[n+]3[H])cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -22.6273 | -0.995515 | 19 | 9 | Pose |
| Z1501475005 [H]OC(=O)CC[C@H](C(=O)O[H])N([H])C(=O)c1ccc(CCc2cn([H])c3c2c(O[H])nc(N([H])[H])[n+]3[H])cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -28.8173 | -1.1302 | 19 | 14 | Pose |
| Z1501475005 [H]OC(=O)CC[C@H](C(=O)O[H])N([H])C(=O)c1ccc(CCc2cn([H])c3c2c(O[H])nc(N([H])[H])[n+]3[H])cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -19.1568 | -0.724752 | 14 | 9 | Pose |
| Z1501475005 [H]OC(=O)CC[C@H](C(=O)O[H])N([H])C(=O)c1ccc(CCc2cn([H])c3c2c(O[H])nc(N([H])[H])[n+]3[H])cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -14.2995 | -0.735459 | 24 | 11 | Pose |