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 | T05 | T06 |
|---|---|---|---|---|---|
|
Z90987624
[H]N(CCc1nc2ccccc2n1[H])C(=O)COc1cccc2ccccc12
|
0.828 | 0.824 | 2 | 0.83 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z90987624 [H]N(CCc1nc2ccccc2n1[H])C(=O)COc1cccc2ccccc12 |
T05 native IFP available |
T05 selection_import_t05 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -27.6494 | -1.12654 | 11 | 4 | Pose |
| Z90987624 [H]N(CCc1nc2ccccc2n1[H])C(=O)COc1cccc2ccccc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -18.9633 | -0.898734 | 16 | 1 | Pose |