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 | T02 | T03 | T07 | T08 | T09 | T11 | T15 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2022_45
[H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])nc(N([H])[H])c2c1
|
0.918 | 0.837 | 3 | 0.92 | 0.78 | 0.81 | |||||
|
OHD_TB2022_45
[H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])[n+]([H])c(N([H])[H])c2c1
|
0.908 | 0.877 | 5 | 0.84 | 0.90 | 0.91 | 0.87 | 0.86 |
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_TB2022_45 [H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])nc(N([H])[H])c2c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -25.1568 | -1.09124 | 17 | 10 | Pose |
| OHD_TB2022_45 [H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])[n+]([H])c(N([H])[H])c2c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -23.8022 | -1.15008 | 17 | 7 | Pose |
| OHD_TB2022_45 [H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])[n+]([H])c(N([H])[H])c2c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -27.6708 | -1.23555 | 17 | 8 | Pose |
| OHD_TB2022_45 [H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])[n+]([H])c(N([H])[H])c2c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -32.558 | -1.46182 | 19 | 9 | Pose |
| OHD_TB2022_45 [H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])[n+]([H])c(N([H])[H])c2c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -35.7054 | -1.49389 | 12 | 12 | Pose |
| OHD_TB2022_45 [H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])[n+]([H])c(N([H])[H])c2c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -28.0704 | -1.17596 | 18 | 10 | Pose |
| OHD_TB2022_45 [H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])nc(N([H])[H])c2c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -18.2292 | -0.995485 | 15 | 6 | Pose |
| OHD_TB2022_45 [H]N(Cc1cccc(OC)c1)C(=O)c1ccc2nc(N([H])[H])nc(N([H])[H])c2c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -20.975 | -1.00145 | 18 | 6 | Pose |