5 compounds in matrix
8 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 | T01 | T03 | T04 | T06 | T07 | T08 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TC1_71
[H]N(Cc1ccccc1)c1nc(N([H])c2ccccc2)[n+]([H])c2ccccc12
|
0.896 | 0.856 | 2 | 0.82 | 0.90 | |||||
|
OHD_TC1_7
[H]N(C(=O)[C@H](Cc1ccccc1)N([H])C(=O)OCc1ccccc1)[C@H](/C=C/c1cccc[n+]1[H])Cc1ccccc1
|
0.871 | 0.871 | 1 | 0.87 | ||||||
|
OHD_TC1_71
[H]N(Cc1ccccc1)c1nc(N([H])c2ccccc2)nc2ccccc12
|
0.838 | 0.838 | 1 | 0.84 | ||||||
|
OHD_TC1_72
[H][N+]1([H])CCC(C[N+]([H])([H])Cc2ccc(-c3ccc(Br)cc3Cl)o2)CC1
|
0.837 | 0.830 | 3 | 0.84 | 0.83 | 0.83 | ||||
|
OHD_TC1_70
[H]N(Cn1c(/C=C/c2cccc(C(F)(F)F)c2)nc2ccccc21)c1cccnc1
|
0.742 | 0.742 | 1 | 0.74 |
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_71 [H]N(Cc1ccccc1)c1nc(N([H])c2ccccc2)[n+]([H])c2ccccc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -28.1849 | -1.26924 | 17 | 4 | Pose |
| OHD_TC1_7 [H]N(C(=O)[C@H](Cc1ccccc1)N([H])C(=O)OCc1ccccc1)[C@H](/C=C/c1cccc[n+]1[H])Cc1ccccc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -20.2203 | -0.753944 | 22 | 2 | Pose |
| OHD_TC1_71 [H]N(Cc1ccccc1)c1nc(N([H])c2ccccc2)nc2ccccc12 |
T07 native IFP available |
T07 selection_import_t07 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -28.1043 | -1.27087 | 16 | 3 | Pose |
| OHD_TC1_72 [H][N+]1([H])CCC(C[N+]([H])([H])Cc2ccc(-c3ccc(Br)cc3Cl)o2)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -25.3274 | -1.20227 | 16 | 3 | Pose |
| OHD_TC1_72 [H][N+]1([H])CCC(C[N+]([H])([H])Cc2ccc(-c3ccc(Br)cc3Cl)o2)CC1 |
T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -25.4261 | -1.09744 | 18 | 0 | Pose |
| OHD_TC1_72 [H][N+]1([H])CCC(C[N+]([H])([H])Cc2ccc(-c3ccc(Br)cc3Cl)o2)CC1 |
T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -22.5043 | -1.08994 | 12 | 2 | Pose |
| OHD_TC1_71 [H]N(Cc1ccccc1)c1nc(N([H])c2ccccc2)[n+]([H])c2ccccc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -20.636 | -0.911141 | 17 | 1 | Pose |
| OHD_TC1_70 [H]N(Cn1c(/C=C/c2cccc(C(F)(F)F)c2)nc2ccccc21)c1cccnc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.742 | 1.000 | 0.262 | native_similarity | final_rank_score | -32.9896 | -1.09065 | 19 | 4 | Pose |