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 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_34
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H]
|
0.951 | 0.868 | 6 | 0.83 | 0.95 | 0.86 | 0.94 | 0.77 | 0.85 | |||||||||||
|
OHD_MAC_34
[H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H]
|
0.920 | 0.827 | 11 | 0.85 | 0.80 | 0.83 | 0.82 | 0.90 | 0.75 | 0.82 | 0.88 | 0.80 | 0.75 | 0.92 |
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_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -27.1837 | -0.998977 | 18 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.943 | 1.000 | 0.836 | native_similarity | final_rank_score | -30.8263 | -1.19308 | 17 | 11 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -21.3506 | -1.0099 | 16 | 14 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -19.4414 | -1.0998 | 20 | 9 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -19.9918 | -0.960354 | 17 | 7 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -16.1875 | -0.81997 | 21 | 6 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -29.6725 | -1.04945 | 17 | 8 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -19.2446 | -0.923264 | 19 | 7 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -36.7122 | -1.46947 | 16 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -19.4935 | -1.06167 | 12 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.817 | 1.000 | 0.476 | native_similarity | final_rank_score | -22.3953 | -1.0124 | 16 | 7 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -18.9903 | -0.91643 | 16 | 5 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.925 | -0.719578 | 16 | 7 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -26.9895 | -0.931014 | 14 | 5 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -20.7221 | -0.708542 | 11 | 5 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -21.0851 | -0.822251 | 15 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/Nc2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -21.6753 | -1.07635 | 22 | 9 | Pose |