2 compounds in matrix
4 best compound-target hits listed
4 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 | T04 | T05 | T07 | T14 |
|---|---|---|---|---|---|---|---|
|
Z1162463429
[H]OC[C@H]1O[C@@H](n2cc(C)c(=O)n([H])c2=O)C[C@H]1O[H]
|
0.859 | 0.815 | 3 | 0.79 | 0.79 | 0.86 | |
|
Z1162463429
[H]OC[C@H]1O[C@H](n2cc(C)c(=O)n([H])c2=O)C[C@H]1O[H]
|
0.729 | 0.729 | 1 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1162463429 [H]OC[C@H]1O[C@@H](n2cc(C)c(=O)n([H])c2=O)C[C@H]1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -28.7768 | -1.79088 | 11 | 10 | Pose |
| Z1162463429 [H]OC[C@H]1O[C@@H](n2cc(C)c(=O)n([H])c2=O)C[C@H]1O[H] |
T04 native IFP available |
T04 selection_import_t04 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -24.4873 | -1.45581 | 9 | 3 | Pose |
| Z1162463429 [H]OC[C@H]1O[C@@H](n2cc(C)c(=O)n([H])c2=O)C[C@H]1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -28.3012 | -1.74651 | 11 | 5 | Pose |
| Z1162463429 [H]OC[C@H]1O[C@H](n2cc(C)c(=O)n([H])c2=O)C[C@H]1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.729 | 1.000 | 0.227 | native_similarity | final_rank_score | -20.4882 | -1.29243 | 13 | 12 | Pose |