1 compounds in matrix
5 best compound-target hits listed
5 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 | T04 | T07 | T08 | T11 | T21 |
|---|---|---|---|---|---|---|---|---|
|
OHD_TbNat_134
[H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1
|
0.891 | 0.864 | 5 | 0.84 | 0.87 | 0.85 | 0.89 | 0.87 |
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_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -24.3403 | -1.2417 | 13 | 9 | Pose |
| OHD_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -34.4856 | -1.67402 | 15 | 9 | Pose |
| OHD_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -27.2207 | -1.37907 | 15 | 7 | Pose |
| OHD_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -30.7065 | -1.69392 | 14 | 8 | Pose |
| OHD_TbNat_134 [H]Oc1cc(O)c2c(=O)cc(C3(O[H])C=CC(=O)C=C3)oc2c1 |
T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -24.0985 | -1.24871 | 10 | 5 | Pose |