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 | T02 | T16 |
|---|---|---|---|---|---|
|
OHD_MAC_52
[H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(OC)c(OC)c(OC)c4)ncnc23)cc1
|
0.872 | 0.844 | 2 | 0.87 | 0.82 |
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_52 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(OC)c(OC)c(OC)c4)ncnc23)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -26.4192 | -0.739736 | 21 | 3 | Pose |
| OHD_MAC_52 [H]OCCCOc1ccc(N([H])c2ncnc3c(N([H])/N=C/c4cc(OC)c(OC)c(OC)c4)ncnc23)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -21.1582 | -0.641798 | 16 | 4 | Pose |