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 | T03 | T14 | T15 | T16 | 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
|
0.953 | 0.953 | 1 | 0.95 | ||||
|
Z56958950
[H]N(C(=O)CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1
|
0.883 | 0.820 | 3 | 0.88 | 0.83 | 0.75 | ||
|
Z56958950
[H]N(C(=O)CN1C(=O)/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)c1ccc(OC)cc1
|
0.797 | 0.797 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 dockmulti_91311c650f2e_T20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -16.5887 | -0.468497 | 12 | 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 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -20.8548 | -0.688871 | 19 | 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 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -18.8535 | -0.580927 | 15 | 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 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -17.7419 | -0.480056 | 14 | 3 | 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 dockmulti_91311c650f2e_T16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -20.8405 | -0.568762 | 12 | 1 | Pose |