1 compounds in matrix
3 best compound-target hits listed
3 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 | T02 | T09 | T22 |
|---|---|---|---|---|---|---|
|
ulfkktlib_2561
[H]N(Cc1ccccc1)C(=O)c1cn(Cc2ccccc2)c(=O)c2cnn(Cc3ccccc3)c12
|
0.872 | 0.826 | 3 | 0.81 | 0.80 | 0.87 |
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_2561 [H]N(Cc1ccccc1)C(=O)c1cn(Cc2ccccc2)c(=O)c2cnn(Cc3ccccc3)c12 |
T22 native IFP available |
T22 selection_import_t22 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -31.747 | -0.985149 | 24 | 6 | Pose |
| ulfkktlib_2561 [H]N(Cc1ccccc1)C(=O)c1cn(Cc2ccccc2)c(=O)c2cnn(Cc3ccccc3)c12 |
T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -22.1119 | -0.75101 | 19 | 1 | Pose |
| ulfkktlib_2561 [H]N(Cc1ccccc1)C(=O)c1cn(Cc2ccccc2)c(=O)c2cnn(Cc3ccccc3)c12 |
T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -27.9576 | -0.801824 | 18 | 1 | Pose |