3 compounds in matrix
5 best compound-target hits listed
5 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 | T08 | T09 | T11 | T13 | T19 |
|---|---|---|---|---|---|---|---|---|
|
Z57728363
[H]OCc1cc(=O)c(O[H])c([C@@H](c2cccc(OC)c2)N([H])c2cccc[n+]2[H])o1
|
0.955 | 0.925 | 2 | 0.96 | 0.90 | |||
|
Z57728363
[H]OCc1cc(=O)c(O[H])c([C@H](c2cccc(OC)c2)N([H])c2cccc[n+]2[H])o1
|
0.859 | 0.828 | 2 | 0.86 | 0.80 | |||
|
Z57728363
[H]OCc1cc(=O)c(O)c([C@H](c2cccc(OC)c2)N([H])c2ccccn2)o1
|
0.798 | 0.798 | 1 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57728363 [H]OCc1cc(=O)c(O[H])c([C@@H](c2cccc(OC)c2)N([H])c2cccc[n+]2[H])o1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.955 | 1.000 | 0.873 | native_similarity | final_rank_score | -28.5208 | -1.16668 | 17 | 7 | Pose |
| Z57728363 [H]OCc1cc(=O)c(O[H])c([C@@H](c2cccc(OC)c2)N([H])c2cccc[n+]2[H])o1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.895 | 1.000 | 0.700 | native_similarity | final_rank_score | -20.4441 | -0.894227 | 18 | 12 | Pose |
| Z57728363 [H]OCc1cc(=O)c(O[H])c([C@H](c2cccc(OC)c2)N([H])c2cccc[n+]2[H])o1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -20.2699 | -0.798467 | 12 | 5 | Pose |
| Z57728363 [H]OCc1cc(=O)c(O)c([C@H](c2cccc(OC)c2)N([H])c2ccccn2)o1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -18.4296 | -0.768382 | 18 | 4 | Pose |
| Z57728363 [H]OCc1cc(=O)c(O[H])c([C@H](c2cccc(OC)c2)N([H])c2cccc[n+]2[H])o1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.585 | -0.860824 | 12 | 8 | Pose |