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 | T04 | T18 |
|---|---|---|---|---|---|
|
Z50074865
[H]Oc1ccccc1/C=N\N([H])C(=O)CCSc1ccc(C)cc1
|
0.838 | 0.807 | 2 | 0.84 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z50074865 [H]Oc1ccccc1/C=N\N([H])C(=O)CCSc1ccc(C)cc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -19.6442 | -0.980985 | 14 | 1 | Pose |
| Z50074865 [H]Oc1ccccc1/C=N\N([H])C(=O)CCSc1ccc(C)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -18.7398 | -0.806133 | 13 | 2 | Pose |