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 | T02 | T04 | T05 | T08 | T09 | T11 | T12 | T13 | T14 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_46
[H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O
|
0.911 | 0.825 | 13 | 0.84 | 0.83 | 0.87 | 0.81 | 0.81 | 0.80 | 0.86 | 0.91 | 0.88 | 0.79 | 0.82 | 0.74 | 0.76 |
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_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -26.7944 | -1.07371 | 17 | 13 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T13 native IFP available |
T13 selection_import_t13 |
0.885 | 1.000 | 0.670 | native_similarity | final_rank_score | -29.739 | -1.12345 | 23 | 14 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T04 native IFP available |
T04 selection_import_t04 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -22.7368 | -0.859654 | 13 | 8 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T11 native IFP available |
T11 selection_import_t11 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -23.4774 | -0.942434 | 19 | 6 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T01 native IFP available |
T01 selection_import_t01 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -19.0807 | -0.967321 | 17 | 7 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -25.4644 | -0.936048 | 17 | 5 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -16.8076 | -0.815812 | 16 | 5 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T05 native IFP available |
T05 selection_import_t05 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -27.3797 | -1.11493 | 15 | 8 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T08 native IFP available |
T08 selection_import_t08 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -35.2625 | -1.34752 | 15 | 10 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.148 | -1.11347 | 15 | 7 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T14 native IFP available |
T14 selection_import_t14 |
0.794 | 1.000 | 0.411 | native_similarity | final_rank_score | -21.7673 | -0.88846 | 15 | 7 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -21.7204 | -0.743151 | 13 | 8 | Pose |
| OHD_MAC_46 [H]Oc1cc(/C=N/Nc2ncnc3c(N([H])c4cccnc4)ncnc23)ccc1O |
T17 native IFP available |
T17 selection_import_t17 |
0.736 | 1.000 | 0.246 | native_similarity | final_rank_score | -22.757 | -0.900748 | 19 | 8 | Pose |