1 compounds in matrix
4 best compound-target hits listed
4 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 | T12 | T13 | T18 |
|---|---|---|---|---|---|---|---|
|
KB_HAT_184
[H]N(c1ccc2c(c1)C(=O)OC2)c1nccc(-c2cnn3ncccc23)n1
|
0.922 | 0.832 | 4 | 0.83 | 0.92 | 0.82 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_184 [H]N(c1ccc2c(c1)C(=O)OC2)c1nccc(-c2cnn3ncccc23)n1 |
T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -24.433 | -1.06174 | 18 | 10 | Pose |
| KB_HAT_184 [H]N(c1ccc2c(c1)C(=O)OC2)c1nccc(-c2cnn3ncccc23)n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.828 | 1.000 | 0.509 | native_similarity | final_rank_score | -22.0823 | -1.0853 | 13 | 4 | Pose |
| KB_HAT_184 [H]N(c1ccc2c(c1)C(=O)OC2)c1nccc(-c2cnn3ncccc23)n1 |
T13 native IFP available |
T13 selection_import_t13 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -23.6622 | -1.19184 | 17 | 9 | Pose |
| KB_HAT_184 [H]N(c1ccc2c(c1)C(=O)OC2)c1nccc(-c2cnn3ncccc23)n1 |
T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -15.1942 | -0.795235 | 12 | 4 | Pose |