2 compounds in matrix
17 best compound-target hits listed
17 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 | T04 | T05 | T08 | T09 | T10 | T11 | T12 | T14 | T15 | T17 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_51
[H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1
|
0.948 | 0.844 | 13 | 0.86 | 0.82 | 0.78 | 0.88 | 0.80 | 0.74 | 0.95 | 0.89 | 0.81 | 0.84 | 0.80 | 0.90 | 0.90 | ||||
|
OHD_MAC_51
[H]OCCCOc1ccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4cc(O[H])c(O[H])c(O[H])c4)c3nc[n+]2[H])cc1
|
0.896 | 0.833 | 4 | 0.86 | 0.90 | 0.76 | 0.82 |
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_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.948 | 1.000 | 0.851 | native_similarity | final_rank_score | -16.6889 | -0.834522 | 18 | 15 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -26.3461 | -0.916306 | 19 | 16 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.899 | 1.000 | 0.712 | native_similarity | final_rank_score | -21.2046 | -0.929491 | 25 | 16 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4cc(O[H])c(O[H])c(O[H])c4)c3nc[n+]2[H])cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -20.2713 | -0.91117 | 16 | 12 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -21.574 | -0.72972 | 13 | 11 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.879 | 1.000 | 0.653 | native_similarity | final_rank_score | -18.0906 | -0.747066 | 15 | 9 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -20.736 | -0.851204 | 22 | 8 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4cc(O[H])c(O[H])c(O[H])c4)c3nc[n+]2[H])cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -24.6515 | -0.986296 | 22 | 14 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -25.8914 | -0.846288 | 17 | 8 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4cc(O[H])c(O[H])c(O[H])c4)c3nc[n+]2[H])cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -14.1675 | -0.558384 | 11 | 6 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -23.2635 | -0.868392 | 17 | 8 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -19.9977 | -0.671838 | 12 | 8 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.798 | 1.000 | 0.422 | native_similarity | final_rank_score | -30.1583 | -0.974924 | 18 | 3 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -25.0817 | -0.961514 | 12 | 15 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -19.4456 | -0.842641 | 15 | 8 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4cc(O[H])c(O[H])c(O[H])c4)c3nc[n+]2[H])cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -15.8775 | -0.726403 | 17 | 11 | Pose |
| OHD_MAC_51 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(O)c(O[H])c(O[H])c4)ncnc23)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.743 | 1.000 | 0.267 | native_similarity | final_rank_score | -19.7113 | -0.798666 | 14 | 4 | Pose |