7 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 | T03 | T04 | T05 | T06 | T08 | T09 | T13 | T14 | T15 | T16 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2021_4
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F
|
0.903 | 0.797 | 3 | 0.79 | 0.90 | 0.69 | |||||||||
|
OHD_TB2021_45
[H]N(Cc1ccccc1)c1nc(N([H])c2ccc(Cl)cc2)[n+]([H])c2ccccc12
|
0.896 | 0.837 | 4 | 0.85 | 0.82 | 0.90 | 0.79 | ||||||||
|
OHD_TB2021_42
[H]OC[C@H]1O[C@@H](n2cc(CC)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
|
0.830 | 0.796 | 2 | 0.83 | 0.76 | ||||||||||
|
OHD_TB2021_41
[H]OC[C@H]1O[C@@H](n2cc(C)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
|
0.819 | 0.819 | 1 | 0.82 | |||||||||||
|
OHD_TB2021_44
[H]N(Cc1cc2ccccc2[n+]([H])c1N1CCOCC1)c1ccccc1/C=C/C(=O)OC
|
0.795 | 0.795 | 1 | 0.80 | |||||||||||
|
OHD_TB2021_43
[H]N(Cc1cc2ccccc2[n+]([H])c1N1CCOCC1)c1ccc(/C=C/C(=O)OC)cc1
|
0.753 | 0.753 | 1 | 0.75 | |||||||||||
|
OHD_TB2021_46
[H]N([H])C1=C(C#N)[C@@H](c2cc(Br)c(OC)c(OC)c2)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1
|
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_TB2021_4 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F |
T13 native IFP available |
T13 selection_import_t13 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -23.828 | -1.1594 | 18 | 10 | Pose |
| OHD_TB2021_45 [H]N(Cc1ccccc1)c1nc(N([H])c2ccc(Cl)cc2)[n+]([H])c2ccccc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -29.4111 | -1.24921 | 17 | 4 | Pose |
| OHD_TB2021_45 [H]N(Cc1ccccc1)c1nc(N([H])c2ccc(Cl)cc2)[n+]([H])c2ccccc12 |
T04 native IFP available |
T04 selection_import_t04 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -13.8112 | -0.942972 | 15 | 1 | Pose |
| OHD_TB2021_42 [H]OC[C@H]1O[C@@H](n2cc(CC)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -28.6516 | -1.38398 | 12 | 10 | Pose |
| OHD_TB2021_41 [H]OC[C@H]1O[C@@H](n2cc(C)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -26.6673 | -1.43404 | 13 | 8 | Pose |
| OHD_TB2021_45 [H]N(Cc1ccccc1)c1nc(N([H])c2ccc(Cl)cc2)[n+]([H])c2ccccc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -14.2005 | -0.895265 | 17 | 1 | Pose |
| OHD_TB2021_44 [H]N(Cc1cc2ccccc2[n+]([H])c1N1CCOCC1)c1ccccc1/C=C/C(=O)OC |
T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -25.188 | -0.789913 | 16 | 4 | Pose |
| OHD_TB2021_4 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F |
T03 native IFP available |
T03 selection_import_t03 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.9966 | -1.10105 | 15 | 5 | Pose |
| OHD_TB2021_45 [H]N(Cc1ccccc1)c1nc(N([H])c2ccc(Cl)cc2)[n+]([H])c2ccccc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -23.1001 | -0.991731 | 16 | 1 | Pose |
| OHD_TB2021_42 [H]OC[C@H]1O[C@@H](n2cc(CC)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.762 | 1.000 | 0.320 | native_similarity | final_rank_score | -22.8958 | -1.12136 | 10 | 5 | Pose |
| OHD_TB2021_43 [H]N(Cc1cc2ccccc2[n+]([H])c1N1CCOCC1)c1ccc(/C=C/C(=O)OC)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -24.1709 | -0.790245 | 15 | 2 | Pose |
| OHD_TB2021_46 [H]N([H])C1=C(C#N)[C@@H](c2cc(Br)c(OC)c(OC)c2)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1 |
T17 native IFP available |
T17 selection_import_t17 |
0.723 | 1.000 | 0.208 | native_similarity | final_rank_score | -22.551 | -0.844847 | 17 | 6 | Pose |
| OHD_TB2021_4 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1F |
T19 native IFP available |
T19 selection_import_t19 |
0.694 | 1.000 | 0.125 | native_similarity | final_rank_score | -23.3714 | -1.19421 | 20 | 12 | Pose |