2 compounds in matrix
9 best compound-target hits listed
9 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 | T08 | T09 | T15 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2019_4
[H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CCN(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21
|
0.865 | 0.829 | 6 | 0.84 | 0.82 | 0.87 | 0.85 | 0.82 | 0.77 | |||
|
OHD_TB2019_4
[H]N1C(=O)/C(=C2/C(=N/OCC[N@+]3([H])CC[N@+]([H])(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21
|
0.859 | 0.826 | 3 | 0.86 | 0.83 | 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_TB2019_4 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CCN(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T03 native IFP available |
T03 selection_import_t03 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -24.2502 | -0.771609 | 22 | 1 | Pose |
| OHD_TB2019_4 [H]N1C(=O)/C(=C2/C(=N/OCC[N@+]3([H])CC[N@+]([H])(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T08 native IFP available |
T08 selection_import_t08 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -35.5083 | -1.04795 | 18 | 2 | Pose |
| OHD_TB2019_4 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CCN(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T09 native IFP available |
T09 selection_import_t09 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -22.4793 | -0.721238 | 20 | 2 | Pose |
| OHD_TB2019_4 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CCN(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -25.4071 | -0.801293 | 19 | 3 | Pose |
| OHD_TB2019_4 [H]N1C(=O)/C(=C2/C(=N/OCC[N@+]3([H])CC[N@+]([H])(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T17 native IFP available |
T17 selection_import_t17 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -21.1975 | -0.675491 | 18 | 2 | Pose |
| OHD_TB2019_4 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CCN(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -30.7053 | -0.778345 | 17 | 4 | Pose |
| OHD_TB2019_4 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CCN(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.1536 | -0.766988 | 17 | 4 | Pose |
| OHD_TB2019_4 [H]N1C(=O)/C(=C2/C(=N/OCC[N@+]3([H])CC[N@+]([H])(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -19.9579 | -0.598854 | 14 | 3 | Pose |
| OHD_TB2019_4 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CCN(C4CCCC4)CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -18.2875 | -0.654367 | 12 | 2 | Pose |