1 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 | T03 | T05 | T07 | T08 | T09 | T10 | T12 | T13 | T15 | T17 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_75
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O
|
0.910 | 0.845 | 13 | 0.86 | 0.84 | 0.84 | 0.89 | 0.82 | 0.80 | 0.89 | 0.91 | 0.87 | 0.80 | 0.74 | 0.82 | 0.90 |
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_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T12 native IFP available |
T12 selection_import_t12 |
0.910 | 1.000 | 0.744 | native_similarity | final_rank_score | -24.1715 | -1.03956 | 16 | 10 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T22 native IFP available |
T22 selection_import_t22 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -26.8884 | -1.11238 | 23 | 10 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T07 native IFP available |
T07 selection_import_t07 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -24.053 | -1.02007 | 18 | 9 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -14.126 | -0.80723 | 18 | 13 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T13 native IFP available |
T13 selection_import_t13 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -25.9132 | -1.04489 | 24 | 11 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T01 native IFP available |
T01 selection_import_t01 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -23.6453 | -0.873051 | 19 | 4 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -28.6013 | -1.03868 | 16 | 9 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -18.7883 | -0.906801 | 18 | 7 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -16.3353 | -0.749474 | 16 | 9 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T08 native IFP available |
T08 selection_import_t08 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -30.2922 | -1.12038 | 18 | 6 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.5539 | -0.803675 | 17 | 5 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T09 native IFP available |
T09 selection_import_t09 |
0.799 | 1.000 | 0.426 | native_similarity | final_rank_score | -24.7512 | -0.892376 | 16 | 6 | Pose |
| OHD_MAC_75 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)ccc1O |
T17 native IFP available |
T17 selection_import_t17 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -20.3167 | -0.781705 | 17 | 7 | Pose |