6 compounds in matrix
13 best compound-target hits listed
12 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 | T09 | T11 | T14 | T15 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TbNat_160
[H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1
|
0.918 | 0.823 | 4 | 0.92 | 0.84 | 0.72 | 0.82 | ||||||||
|
OHD_TbNat_162
[H]Oc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc1O[H]
|
0.901 | 0.901 | 1 | 0.90 | |||||||||||
|
OHD_TbNat_160
[H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2C[N+]1([H])[H])c1cc(C)cc(C)c1
|
0.871 | 0.836 | 3 | 0.82 | 0.87 | 0.81 | |||||||||
|
OHD_TbNat_161
[H]N(C[C@@H]1CCCO1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H]
|
0.855 | 0.814 | 2 | 0.77 | 0.86 | ||||||||||
|
OHD_TbNat_16
[H]Oc1c(C[C@](C)(CC(=O)O)O[H])ccc2c1C(=O)c1cccc(O[C@@H]3O[C@@H](C)[C@H](O[H])[C@@H](O[H])[C@H]3O[H])c1C2=O
|
0.840 | 0.827 | 2 | 0.81 | 0.84 | ||||||||||
|
OHD_TbNat_162
[H]Oc1ccc([C@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc1O[H]
|
0.786 | 0.786 | 1 | 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_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.918 | 1.000 | 0.766 | native_similarity | final_rank_score | -23.0587 | -0.70765 | 13 | 6 | Pose |
| OHD_TbNat_162 [H]Oc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -23.5695 | -1.01274 | 13 | 8 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2C[N+]1([H])[H])c1cc(C)cc(C)c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.2221 | -0.752092 | 20 | 4 | Pose |
| OHD_TbNat_161 [H]N(C[C@@H]1CCCO1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -31.6863 | -1.04896 | 25 | 11 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -26.6168 | -0.750026 | 17 | 2 | Pose |
| OHD_TbNat_16 [H]Oc1c(C[C@](C)(CC(=O)O)O[H])ccc2c1C(=O)c1cccc(O[C@@H]3O[C@@H](C)[C@H](O[H])[C@@H](O[H])[C@H]3O[H])c1C2=O |
T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -24.7472 | -0.672281 | 9 | 8 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2C[N+]1([H])[H])c1cc(C)cc(C)c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -25.6823 | -0.759578 | 19 | 1 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -23.3518 | -0.631583 | 12 | 4 | Pose |
| OHD_TbNat_16 [H]Oc1c(C[C@](C)(CC(=O)O)O[H])ccc2c1C(=O)c1cccc(O[C@@H]3O[C@@H](C)[C@H](O[H])[C@@H](O[H])[C@H]3O[H])c1C2=O |
T09 native IFP available |
T09 selection_import_t09 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -25.9078 | -0.725323 | 15 | 7 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2C[N+]1([H])[H])c1cc(C)cc(C)c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -22.5126 | -0.772851 | 20 | 1 | Pose |
| OHD_TbNat_162 [H]Oc1ccc([C@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -20.699 | -1.02417 | 12 | 6 | Pose |
| OHD_TbNat_161 [H]N(C[C@@H]1CCCO1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.1753 | -0.634348 | 14 | 6 | Pose |
| OHD_TbNat_160 [H]N(C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H])c1cc(C)cc(C)c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.716 | 1.000 | 0.188 | native_similarity | final_rank_score | -30.4501 | -0.913496 | 23 | 6 | Pose |