2 compounds in matrix
13 best compound-target hits listed
13 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 | T07 | T08 | T10 | T12 | T13 | T14 | T15 | T16 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_16
[H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1
|
0.947 | 0.842 | 10 | 0.82 | 0.82 | 0.77 | 0.87 | 0.84 | 0.95 | 0.94 | 0.87 | 0.76 | 0.78 | |||
|
OHD_MAC_16
[H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(O[H])c(O[H])c4)ncnc23)c1
|
0.945 | 0.868 | 3 | 0.85 | 0.80 | 0.94 |
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_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.947 | 1.000 | 0.849 | native_similarity | final_rank_score | -25.8714 | -1.00391 | 20 | 11 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(O[H])c(O[H])c4)ncnc23)c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -22.5587 | -0.795842 | 18 | 14 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -33.5625 | -1.0808 | 19 | 15 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -20.5158 | -1.00748 | 20 | 10 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -25.4105 | -0.952554 | 20 | 11 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(O[H])c(O[H])c4)ncnc23)c1 |
T16 native IFP available |
T16 selection_import_t16 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -20.4372 | -0.780129 | 17 | 5 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.550 | native_similarity | final_rank_score | -31.5208 | -1.28243 | 17 | 10 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -25.5705 | -0.863295 | 18 | 6 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -23.7773 | -0.84998 | 18 | 6 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2ncnc3c(N([H])/N=C/c4ccc(O[H])c(O[H])c4)ncnc23)c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.8359 | -0.74205 | 16 | 6 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -20.8598 | -0.706094 | 17 | 5 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -21.6169 | -0.824084 | 14 | 6 | Pose |
| OHD_MAC_16 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4ccc(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -21.9396 | -0.766228 | 14 | 10 | Pose |