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 | T12 | T19 |
|---|---|---|---|---|---|
|
OHD_MAC_12
[H]OCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4ccc(Br)cc4)ncnc23)c1
|
0.962 | 0.857 | 2 | 0.96 | 0.75 |
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_12 [H]OCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4ccc(Br)cc4)ncnc23)c1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.962 | 1.000 | 0.890 | native_similarity | final_rank_score | -22.8453 | -0.959472 | 16 | 11 | Pose |
| OHD_MAC_12 [H]OCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4ccc(Br)cc4)ncnc23)c1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -20.1566 | -1.05107 | 22 | 8 | Pose |