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 | T02 | T09 | T15 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
Z56958949
[H]N(C(=O)CN1C(=O)/C(=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccccc1
|
0.883 | 0.840 | 3 | 0.88 | 0.86 | 0.78 | |||
|
Z56958949
[H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccccc1
|
0.855 | 0.820 | 2 | 0.85 | 0.78 | ||||
|
Z56958949
[H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccccc1
|
0.786 | 0.786 | 1 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56958949 [H]N(C(=O)CN1C(=O)/C(=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccccc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -29.412 | -0.893982 | 17 | 3 | Pose |
| Z56958949 [H]N(C(=O)CN1C(=O)/C(=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccccc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -24.4793 | -0.745467 | 14 | 4 | Pose |
| Z56958949 [H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccccc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -26.4833 | -0.798969 | 19 | 1 | Pose |
| Z56958949 [H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccccc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -24.8825 | -0.727728 | 19 | 4 | Pose |
| Z56958949 [H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccccc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -20.3366 | -0.618611 | 13 | 3 | Pose |
| Z56958949 [H]N(C(=O)CN1C(=O)/C(=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccccc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -23.5172 | -0.689074 | 15 | 1 | Pose |