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 | T07 | T08 | T09 | T15 | T17 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2019_3
[H]N1C(=O)/C(=C2/C(=N/OCCN3CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21
|
0.946 | 0.839 | 5 | 0.82 | 0.90 | 0.81 | 0.72 | 0.95 | ||||
|
OHD_TB2019_3
[H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21
|
0.847 | 0.815 | 4 | 0.83 | 0.85 | 0.81 | 0.77 |
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_3 [H]N1C(=O)/C(=C2/C(=N/OCCN3CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -16.4804 | -0.656087 | 13 | 5 | Pose |
| OHD_TB2019_3 [H]N1C(=O)/C(=C2/C(=N/OCCN3CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T07 native IFP available |
T07 selection_import_t07 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -27.1093 | -1.01266 | 16 | 3 | Pose |
| OHD_TB2019_3 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T08 native IFP available |
T08 selection_import_t08 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -33.079 | -1.17685 | 17 | 2 | Pose |
| OHD_TB2019_3 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -23.7118 | -0.861542 | 18 | 6 | Pose |
| OHD_TB2019_3 [H]N1C(=O)/C(=C2/C(=N/OCCN3CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -23.3609 | -0.863046 | 17 | 5 | Pose |
| OHD_TB2019_3 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T09 native IFP available |
T09 selection_import_t09 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -25.14 | -0.899163 | 18 | 3 | Pose |
| OHD_TB2019_3 [H]N1C(=O)/C(=C2/C(=N/OCCN3CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T17 native IFP available |
T17 selection_import_t17 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -22.6395 | -0.79323 | 17 | 3 | Pose |
| OHD_TB2019_3 [H]N1C(=O)/C(=C2/C(=N/OCC[N+]3([H])CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -22.095 | -0.793444 | 16 | 3 | Pose |
| OHD_TB2019_3 [H]N1C(=O)/C(=C2/C(=N/OCCN3CC[N+]([H])([H])CC3)c3ccccc3N2[H])c2ccc(Br)cc21 |
T19 native IFP available |
T19 selection_import_t19 |
0.717 | 1.000 | 0.192 | native_similarity | final_rank_score | -28.7784 | -1.06707 | 19 | 8 | Pose |