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 | T14 | T18 | T19 |
|---|---|---|---|---|---|---|
|
OHD_TC1_154
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3F)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
|
0.820 | 0.769 | 3 | 0.78 | 0.82 | 0.71 |
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_154 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3F)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -22.7502 | -0.82826 | 9 | 4 | Pose |
| OHD_TC1_154 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3F)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -22.286 | -0.963874 | 11 | 7 | Pose |
| OHD_TC1_154 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3F)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.711 | 1.000 | 0.173 | native_similarity | final_rank_score | -33.2525 | -1.15707 | 19 | 6 | Pose |