9 compounds in matrix
12 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 | T04 | T05 | T08 | T12 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2023_21
[H]OC[C@@H]1C[C@@H](O[H])[C@H](n2cc(Br)c3c(N([H])[H])ncnc32)O1
|
0.869 | 0.869 | 1 | 0.87 | ||||||||
|
OHD_TB2023_28
[H]N(CC[N+]([H])([H])C)C(=O)CN1C(=O)Cc2c(n([H])c3ccc(I)cc23)-c2ccc(Cl)cc21
|
0.867 | 0.867 | 1 | 0.87 | ||||||||
|
OHD_TB2023_27
[H]N(C(=O)c1cc(-c2c(OC)cc(OC)cc2Oc2ccc([N+](=O)O)cc2)on1)[C@H]1CC(C)(C)[N@@+]([H])(C)C(C)(C)C1
|
0.854 | 0.854 | 1 | 0.85 | ||||||||
|
OHD_TB2023_23
[H]OC[C@@H]1C[C@@H](O[H])[C@H](n2cc(C#C)c3c(N([H])[H])ncnc32)O1
|
0.850 | 0.850 | 1 | 0.85 | ||||||||
|
OHD_TB2023_25
[H]Oc1c(CC=C(C)C)c(N([H])[H])cc2oc3cc(N([H])[H])c(OC)c(CC=C(C)C)c3c(=O)c12
|
0.840 | 0.840 | 1 | 0.84 | ||||||||
|
OHD_Leishmania_257
[H]N(CC[N+]([H])([H])C)C(=O)CN1C(=O)Cc2c(n([H])c3ccc(Cl)cc23)-c2ccc(Cl)cc21
|
0.816 | 0.800 | 2 | 0.82 | 0.78 | |||||||
|
OHD_TB2023_22
[H]OC[C@@H]1C[C@@H](O[H])[C@H](n2cc(Cl)c3c(N([H])[H])ncnc32)O1
|
0.807 | 0.807 | 1 | 0.81 | ||||||||
|
OHD_TB2023_24
[H]OCC(=O)N([H])c1cc2oc3cc(O[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC
|
0.793 | 0.768 | 3 | 0.78 | 0.79 | 0.73 | ||||||
|
OHD_TB2023_2
[H]N1CC[N+]([H])=C1N([H])c1ccc(C(=O)N([H])c2ccc(N([H])C3=[N+]([H])CCN3[H])c(Cl)c2)cc1Cl
|
0.723 | 0.723 | 1 | 0.72 |
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_TB2023_21 [H]OC[C@@H]1C[C@@H](O[H])[C@H](n2cc(Br)c3c(N([H])[H])ncnc32)O1 |
T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -31.6114 | -1.48557 | 14 | 6 | Pose |
| OHD_TB2023_28 [H]N(CC[N+]([H])([H])C)C(=O)CN1C(=O)Cc2c(n([H])c3ccc(I)cc23)-c2ccc(Cl)cc21 |
T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -20.7694 | -0.712705 | 12 | 6 | Pose |
| OHD_TB2023_27 [H]N(C(=O)c1cc(-c2c(OC)cc(OC)cc2Oc2ccc([N+](=O)O)cc2)on1)[C@H]1CC(C)(C)[N@@+]([H])(C)C(C)(C)C1 |
T12 native IFP available |
T12 selection_import_t12 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -23.0906 | -0.724617 | 19 | 16 | Pose |
| OHD_TB2023_23 [H]OC[C@@H]1C[C@@H](O[H])[C@H](n2cc(C#C)c3c(N([H])[H])ncnc32)O1 |
T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -31.5452 | -1.40993 | 14 | 6 | Pose |
| OHD_TB2023_25 [H]Oc1c(CC=C(C)C)c(N([H])[H])cc2oc3cc(N([H])[H])c(OC)c(CC=C(C)C)c3c(=O)c12 |
T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -23.0165 | -0.868004 | 18 | 4 | Pose |
| OHD_Leishmania_257 [H]N(CC[N+]([H])([H])C)C(=O)CN1C(=O)Cc2c(n([H])c3ccc(Cl)cc23)-c2ccc(Cl)cc21 |
T08 native IFP available |
T08 selection_import_t08 |
0.816 | 1.000 | 0.473 | native_similarity | final_rank_score | -29.6235 | -1.09881 | 19 | 3 | Pose |
| OHD_TB2023_22 [H]OC[C@@H]1C[C@@H](O[H])[C@H](n2cc(Cl)c3c(N([H])[H])ncnc32)O1 |
T04 native IFP available |
T04 selection_import_t04 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -22.2852 | -1.27851 | 10 | 2 | Pose |
| OHD_TB2023_24 [H]OCC(=O)N([H])c1cc2oc3cc(O[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC |
T02 native IFP available |
T02 selection_import_t02 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -24.2563 | -0.7483 | 20 | 7 | Pose |
| OHD_Leishmania_257 [H]N(CC[N+]([H])([H])C)C(=O)CN1C(=O)Cc2c(n([H])c3ccc(Cl)cc23)-c2ccc(Cl)cc21 |
T22 native IFP available |
T22 selection_import_t22 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -34.4385 | -1.13882 | 19 | 10 | Pose |
| OHD_TB2023_24 [H]OCC(=O)N([H])c1cc2oc3cc(O[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC |
T01 native IFP available |
T01 selection_import_t01 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -26.2569 | -0.854366 | 20 | 7 | Pose |
| OHD_TB2023_24 [H]OCC(=O)N([H])c1cc2oc3cc(O[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC |
T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -22.4966 | -0.926659 | 23 | 6 | Pose |
| OHD_TB2023_2 [H]N1CC[N+]([H])=C1N([H])c1ccc(C(=O)N([H])c2ccc(N([H])C3=[N+]([H])CCN3[H])c(Cl)c2)cc1Cl |
T19 native IFP available |
T19 selection_import_t19 |
0.723 | 1.000 | 0.208 | native_similarity | final_rank_score | -35.3727 | -1.15209 | 23 | 4 | Pose |