1 compounds in matrix
10 best compound-target hits listed
10 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 | T01 | T02 | T04 | T09 | T10 | T12 | T14 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_ACDS_46
[H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1
|
0.890 | 0.825 | 10 | 0.77 | 0.84 | 0.80 | 0.86 | 0.89 | 0.88 | 0.81 | 0.84 | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.890 | 1.000 | 0.686 | native_similarity | final_rank_score | -19.575 | -0.731831 | 14 | 7 | Pose |
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -25.784 | -0.829561 | 18 | 7 | Pose |
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -25.6147 | -0.780003 | 19 | 1 | Pose |
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -22.2139 | -0.707577 | 17 | 3 | Pose |
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -23.5259 | -0.784455 | 21 | 2 | Pose |
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -23.221 | -0.751822 | 16 | 6 | Pose |
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -20.7138 | -0.780298 | 13 | 1 | Pose |
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -21.3095 | -0.653709 | 10 | 3 | Pose |
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -22.475 | -0.722297 | 16 | 0 | Pose |
| OHD_ACDS_46 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)S(=O)(=O)c1ccc(C)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -28.209 | -0.799552 | 14 | 3 | Pose |