3 compounds in matrix
6 best compound-target hits listed
6 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 | T09 | T14 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
Z56958950
[H]N(C(=O)CN1C(=O)/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1
|
0.912 | 0.853 | 2 | 0.91 | 0.79 | ||||
|
Z56958950
[H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1
|
0.815 | 0.805 | 2 | 0.79 | 0.82 | ||||
|
Z56958950
[H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1
|
0.789 | 0.775 | 2 | 0.79 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56958950 [H]N(C(=O)CN1C(=O)/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -27.8666 | -0.775488 | 21 | 4 | Pose |
| Z56958950 [H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -21.3015 | -0.63054 | 16 | 2 | Pose |
| Z56958950 [H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -17.4659 | -0.616701 | 17 | 6 | Pose |
| Z56958950 [H]N(C(=O)CN1C(=O)/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -13.5563 | -0.536855 | 11 | 6 | Pose |
| Z56958950 [H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -22.9231 | -0.643045 | 18 | 2 | Pose |
| Z56958950 [H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -21.175 | -0.605114 | 12 | 3 | Pose |