2 compounds in matrix
8 best compound-target hits listed
8 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29294093 [H]N([H])/C(O)=C1\C=C(c2ccccc2)S\C1=N/C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 |
T21 native IFP available |
T21 selection_import_t21 |
0.913 | 1.000 | 0.750 | native_similarity | final_rank_score | -46.8966 | -0.786972 | 18 | 11 | Pose |
| Z29294093 [H]N([H])/C(O)=C1\C=C(c2ccccc2)S\C1=N/C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 |
T03 native IFP available |
T03 selection_import_t03 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -49.0529 | -0.884942 | 19 | 4 | Pose |
| Z29294093 [H]N([H])C(=O)c1cc(-c2ccccc2)sc1N([H])C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 |
T08 native IFP available |
T08 selection_import_t08 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -29.8272 | -0.995577 | 14 | 10 | Pose |
| Z29294093 [H]N([H])/C(O)=C1\C=C(c2ccccc2)S\C1=N/C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 |
T09 native IFP available |
T09 selection_import_t09 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -46.3282 | -0.793129 | 20 | 4 | Pose |
| Z29294093 [H]N([H])/C(O)=C1\C=C(c2ccccc2)S\C1=N/C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 |
T01 native IFP available |
T01 selection_import_t01 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -31.1479 | -0.821422 | 15 | 4 | Pose |
| Z29294093 [H]N([H])/C(O)=C1\C=C(c2ccccc2)S\C1=N/C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 |
T14 native IFP available |
T14 selection_import_t14 |
0.819 | 1.000 | 0.482 | native_similarity | final_rank_score | -47.0997 | -0.732381 | 13 | 5 | Pose |
| Z29294093 [H]N([H])C(=O)c1cc(-c2ccccc2)sc1N([H])C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 |
T17 native IFP available |
T17 selection_import_t17 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -22.0319 | -0.706171 | 15 | 8 | Pose |
| Z29294093 [H]N([H])C(=O)c1cc(-c2ccccc2)sc1N([H])C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 |
T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.7022 | -0.754114 | 14 | 5 | Pose |