1 compounds in matrix
1 best compound-target hits listed
1 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 | T20 |
|---|---|---|---|---|
|
OHD_TC1_151
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(F)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H]
|
0.917 | 0.917 | 1 | 0.92 |
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_151 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)c(F)c3)c3c(C)ncnc32)[C@H](O[H])[C@@H]1O[H] |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -19.1478 | -0.774236 | 13 | 9 | Pose |