1 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 | T02 | T03 | T08 | T11 | T20 |
|---|---|---|---|---|---|---|---|---|
|
Z275595534
[H]N1CCCCC/C1=N/S(=O)(=O)c1cccc(N([H])C(=O)c2cc(-c3ccco3)nc3ccccc23)c1
|
0.922 | 0.854 | 5 | 0.83 | 0.82 | 0.81 | 0.90 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275595534 [H]N1CCCCC/C1=N/S(=O)(=O)c1cccc(N([H])C(=O)c2cc(-c3ccco3)nc3ccccc23)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -23.0391 | -0.604732 | 12 | 6 | Pose |
| Z275595534 [H]N1CCCCC/C1=N/S(=O)(=O)c1cccc(N([H])C(=O)c2cc(-c3ccco3)nc3ccccc23)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -21.9041 | -0.707862 | 13 | 5 | Pose |
| Z275595534 [H]N1CCCCC/C1=N/S(=O)(=O)c1cccc(N([H])C(=O)c2cc(-c3ccco3)nc3ccccc23)c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -23.6522 | -0.74235 | 18 | 1 | Pose |
| Z275595534 [H]N1CCCCC/C1=N/S(=O)(=O)c1cccc(N([H])C(=O)c2cc(-c3ccco3)nc3ccccc23)c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -26.3718 | -0.807397 | 17 | 3 | Pose |
| Z275595534 [H]N1CCCCC/C1=N/S(=O)(=O)c1cccc(N([H])C(=O)c2cc(-c3ccco3)nc3ccccc23)c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -25.3131 | -0.914348 | 13 | 5 | Pose |