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 | T09 |
|---|---|---|---|---|---|
|
Z18703870
[H]N(C(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1)c1ccccc1Sc1ccc(Cl)cc1
|
0.834 | 0.807 | 2 | 0.78 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z18703870 [H]N(C(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1)c1ccccc1Sc1ccc(Cl)cc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -16.4597 | -0.657861 | 17 | 2 | Pose |
| Z18703870 [H]N(C(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1)c1ccccc1Sc1ccc(Cl)cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -9.90287 | -0.521389 | 15 | 1 | Pose |