1 compounds in matrix
2 best compound-target hits listed
2 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 | T13 |
|---|---|---|---|---|---|
|
OHD_MAC_35
[H]N(/N=C/c1ccc(OC)c(OC)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12
|
0.881 | 0.867 | 2 | 0.85 | 0.88 |
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_35 [H]N(/N=C/c1ccc(OC)c(OC)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -26.7772 | -0.998232 | 24 | 13 | Pose |
| OHD_MAC_35 [H]N(/N=C/c1ccc(OC)c(OC)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -23.0655 | -0.828513 | 17 | 4 | Pose |