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.
| Compound | Best | Mean | Targets | T01 | T09 | T11 | T12 | T15 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TC1_54
[H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1
|
0.929 | 0.845 | 6 | 0.84 | 0.89 | 0.93 | 0.82 | 0.73 | 0.86 | ||
|
OHD_TC1_54
[H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CC[N+]([H])(C)CC2)cc1
|
0.871 | 0.833 | 2 | 0.87 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_54 [H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -30.7842 | -0.891311 | 19 | 11 | Pose |
| OHD_TC1_54 [H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -26.5273 | -0.765524 | 19 | 5 | Pose |
| OHD_TC1_54 [H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CC[N+]([H])(C)CC2)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -21.5614 | -0.73825 | 17 | 2 | Pose |
| OHD_TC1_54 [H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -18.289 | -0.547099 | 11 | 5 | Pose |
| OHD_TC1_54 [H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -29.3628 | -0.812994 | 22 | 7 | Pose |
| OHD_TC1_54 [H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -23.5171 | -0.688759 | 16 | 7 | Pose |
| OHD_TC1_54 [H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CC[N+]([H])(C)CC2)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -15.5512 | -0.724407 | 22 | 4 | Pose |
| OHD_TC1_54 [H]N(Cc1ccc(-c2nc(-c3cccnc3)no2)cc1)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -22.0403 | -0.652079 | 12 | 8 | Pose |