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 | T06 | T14 |
|---|---|---|---|---|---|
|
OHD_TC1_33
[H]Oc1c(CC=C(C)C)cc2c(=O)ccoc2c1O[H]
|
0.829 | 0.799 | 2 | 0.83 | 0.77 |
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_TC1_33 [H]Oc1c(CC=C(C)C)cc2c(=O)ccoc2c1O[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -19.0277 | -1.26191 | 16 | 5 | Pose |
| OHD_TC1_33 [H]Oc1c(CC=C(C)C)cc2c(=O)ccoc2c1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -19.9045 | -1.39659 | 12 | 6 | Pose |