1 compounds in matrix
7 best compound-target hits listed
7 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 | T05 | T11 | T12 | T14 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
|
Z30201775
[H]N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(=O)(=O)N([H])c2nc(C)cc(C)n2)cc1
|
0.890 | 0.829 | 7 | 0.85 | 0.85 | 0.80 | 0.89 | 0.80 | 0.81 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30201775 [H]N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(=O)(=O)N([H])c2nc(C)cc(C)n2)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -24.9806 | -0.722626 | 18 | 6 | Pose |
| Z30201775 [H]N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(=O)(=O)N([H])c2nc(C)cc(C)n2)cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -27.4334 | -0.78739 | 14 | 4 | Pose |
| Z30201775 [H]N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(=O)(=O)N([H])c2nc(C)cc(C)n2)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -27.6099 | -0.850133 | 17 | 4 | Pose |
| Z30201775 [H]N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(=O)(=O)N([H])c2nc(C)cc(C)n2)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -19.3613 | -0.556151 | 13 | 3 | Pose |
| Z30201775 [H]N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(=O)(=O)N([H])c2nc(C)cc(C)n2)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -32.6385 | -0.919529 | 13 | 7 | Pose |
| Z30201775 [H]N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(=O)(=O)N([H])c2nc(C)cc(C)n2)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -18.7794 | -0.744048 | 19 | 1 | Pose |
| Z30201775 [H]N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(=O)(=O)N([H])c2nc(C)cc(C)n2)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -22.3977 | -0.711709 | 14 | 8 | Pose |