2 compounds in matrix
14 best compound-target hits listed
14 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 | T04 | T07 | T08 | T09 | T10 | T12 | T13 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_28
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1O[H]
|
0.951 | 0.855 | 6 | 0.83 | 0.95 | 0.93 | 0.78 | 0.76 | 0.87 | ||||||||
|
OHD_MAC_28
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H]
|
0.945 | 0.861 | 8 | 0.82 | 0.90 | 0.90 | 0.80 | 0.90 | 0.88 | 0.75 | 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_28 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(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 | -23.6684 | -0.942594 | 18 | 9 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -21.8457 | -0.896861 | 18 | 13 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.806 | native_similarity | final_rank_score | -29.0268 | -1.07715 | 18 | 11 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -25.7491 | -1.01922 | 16 | 9 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H] |
T04 native IFP available |
T04 selection_import_t04 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -22.068 | -0.814647 | 14 | 9 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -25.427 | -0.967771 | 19 | 11 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -19.5416 | -0.806079 | 18 | 8 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.870 | 1.000 | 0.629 | native_similarity | final_rank_score | -27.2232 | -1.02576 | 17 | 8 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -32.5815 | -1.41134 | 17 | 8 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -25.7926 | -0.84915 | 16 | 7 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -30.2311 | -1.02272 | 15 | 6 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -17.1971 | -0.743051 | 11 | 5 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.762 | 1.000 | 0.321 | native_similarity | final_rank_score | -19.2302 | -0.687097 | 12 | 5 | Pose |
| OHD_MAC_28 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -21.255 | -1.03294 | 22 | 7 | Pose |