2 compounds in matrix
18 best compound-target hits listed
18 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 | T05 | T07 | T08 | T09 | T10 | T11 | T12 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_74
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)cc4)c3ncn2[H])cc(O[H])c1O[H]
|
0.945 | 0.866 | 7 | 0.80 | 0.86 | 0.82 | 0.94 | 0.90 | 0.80 | 0.94 | |||||||||||
|
OHD_MAC_74
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H]
|
0.904 | 0.815 | 11 | 0.80 | 0.78 | 0.86 | 0.73 | 0.87 | 0.81 | 0.75 | 0.82 | 0.74 | 0.90 | 0.89 |
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_74 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)cc4)c3ncn2[H])cc(O[H])c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -19.1835 | -0.66171 | 9 | 9 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)cc4)c3ncn2[H])cc(O[H])c1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -19.56 | -0.850041 | 19 | 10 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -21.1296 | -0.932728 | 15 | 13 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)cc4)c3ncn2[H])cc(O[H])c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -23.9686 | -1.12684 | 16 | 10 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -25.7771 | -1.01987 | 19 | 9 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -22.1003 | -0.869268 | 20 | 7 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)cc4)c3ncn2[H])cc(O[H])c1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -28.8387 | -1.09139 | 16 | 9 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -23.7942 | -1.03679 | 14 | 12 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)cc4)c3ncn2[H])cc(O[H])c1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -28.6929 | -1.11162 | 14 | 9 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -21.3187 | -0.797361 | 13 | 8 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -17.489 | -0.830068 | 17 | 5 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -26.4243 | -0.880713 | 15 | 8 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)cc4)c3ncn2[H])cc(O[H])c1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.319 | -0.97949 | 17 | 9 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4ccc(F)cc4)c3ncn2[H])cc(O[H])c1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -20.7346 | -0.890053 | 12 | 6 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -28.8271 | -0.975825 | 15 | 6 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -23.9742 | -0.879322 | 20 | 11 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -32.5603 | -1.10335 | 23 | 12 | Pose |
| OHD_MAC_74 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)cc4)ncnc23)cc(O[H])c1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.733 | 1.000 | 0.237 | native_similarity | final_rank_score | -19.2993 | -0.914722 | 13 | 3 | Pose |