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 | T21 |
|---|---|---|---|---|---|
|
Z57329641
[H]N(/N=C/c1ccc(O)c(OC)c1)C(=O)c1cc(C2CC2)nn1[H]
|
0.903 | 0.852 | 2 | 0.80 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57329641 [H]N(/N=C/c1ccc(O)c(OC)c1)C(=O)c1cc(C2CC2)nn1[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -17.6043 | -0.837462 | 16 | 9 | Pose |
| Z57329641 [H]N(/N=C/c1ccc(O)c(OC)c1)C(=O)c1cc(C2CC2)nn1[H] |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -16.6457 | -0.967328 | 10 | 1 | Pose |