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 | T01 | T02 | T04 |
|---|---|---|---|---|---|---|
|
OHD_TC2_31
[H]N([H])C(=S)N([H])/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1
|
0.847 | 0.837 | 3 | 0.83 | 0.83 | 0.85 |
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_TC2_31 [H]N([H])C(=S)N([H])/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1 |
T04 native IFP available |
T04 selection_import_t04 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -22.5407 | -1.35748 | 12 | 5 | Pose |
| OHD_TC2_31 [H]N([H])C(=S)N([H])/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1 |
T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -25.9137 | -1.39569 | 17 | 4 | Pose |
| OHD_TC2_31 [H]N([H])C(=S)N([H])/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1 |
T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -25.7358 | -1.36496 | 17 | 3 | Pose |