1 compounds in matrix
5 best compound-target hits listed
5 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 | T04 | T05 | T07 | T08 | T21 |
|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_78
[H]N(c1ccc(OC)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12
|
0.920 | 0.870 | 5 | 0.84 | 0.84 | 0.87 | 0.88 | 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_78 [H]N(c1ccc(OC)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -23.5473 | -1.24134 | 16 | 12 | Pose |
| OHD_MAC_78 [H]N(c1ccc(OC)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.879 | 1.000 | 0.653 | native_similarity | final_rank_score | -32.2913 | -1.60486 | 15 | 13 | Pose |
| OHD_MAC_78 [H]N(c1ccc(OC)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T07 native IFP available |
T07 selection_import_t07 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -30.3737 | -1.58715 | 16 | 9 | Pose |
| OHD_MAC_78 [H]N(c1ccc(OC)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -21.249 | -1.26291 | 10 | 6 | Pose |
| OHD_MAC_78 [H]N(c1ccc(OC)cc1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -29.1085 | -1.35308 | 13 | 8 | Pose |