1 compounds in matrix
3 best compound-target hits listed
3 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 | T09 | T13 | T19 |
|---|---|---|---|---|---|---|
|
OHD_MAC_71
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3ccc(F)cc3)ncnc12
|
0.892 | 0.791 | 3 | 0.76 | 0.89 | 0.72 |
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_71 [H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3ccc(F)cc3)ncnc12 |
T13 native IFP available |
T13 selection_import_t13 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -28.4765 | -1.047 | 21 | 10 | Pose |
| OHD_MAC_71 [H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3ccc(F)cc3)ncnc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -26.6561 | -0.968856 | 14 | 3 | Pose |
| OHD_MAC_71 [H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3ccc(F)cc3)ncnc12 |
T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -32.7918 | -1.15387 | 20 | 7 | Pose |