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 | T03 | T19 |
|---|---|---|---|---|---|
|
ulfkktlib_2007
[H]N(C(=O)OCc1ccccc1)c1cc2c(=O)n(-c3cc(C)ccn3)cc(C(=O)OC)c2oc1=O
|
0.787 | 0.766 | 2 | 0.79 | 0.74 |
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_2007 [H]N(C(=O)OCc1ccccc1)c1cc2c(=O)n(-c3cc(C)ccn3)cc(C(=O)OC)c2oc1=O |
T03 native IFP available |
T03 selection_import_t03 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -21.0779 | -0.813583 | 12 | 7 | Pose |
| ulfkktlib_2007 [H]N(C(=O)OCc1ccccc1)c1cc2c(=O)n(-c3cc(C)ccn3)cc(C(=O)OC)c2oc1=O |
T19 native IFP available |
T19 selection_import_t19 |
0.744 | 1.000 | 0.268 | native_similarity | final_rank_score | -32.0293 | -1.05861 | 24 | 8 | Pose |