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 |
|---|---|---|---|---|---|
|
ulfkktlib_438
[H]N(Cc1ccccc1)C(=O)c1cn(Cc2cccc(OC)c2)n2c(=O)ccnc12
|
0.862 | 0.836 | 2 | 0.86 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_438 [H]N(Cc1ccccc1)C(=O)c1cn(Cc2cccc(OC)c2)n2c(=O)ccnc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -25.7005 | -0.826123 | 18 | 3 | Pose |
| ulfkktlib_438 [H]N(Cc1ccccc1)C(=O)c1cn(Cc2cccc(OC)c2)n2c(=O)ccnc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -30.3762 | -0.925439 | 19 | 1 | Pose |