1 compounds in matrix
5 best compound-target hits listed
5 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 | T05 | T07 | T14 | T21 |
|---|---|---|---|---|---|---|---|---|
|
ulfkktlib_3174
[H]N([H])N([H])c1nnc(Cl)c2c1nnn2-c1ccccc1
|
0.938 | 0.852 | 5 | 0.83 | 0.90 | 0.84 | 0.75 | 0.94 |
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_3174 [H]N([H])N([H])c1nnc(Cl)c2c1nnn2-c1ccccc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.938 | 1.000 | 0.824 | native_similarity | final_rank_score | -24.8096 | -1.37155 | 16 | 11 | Pose |
| ulfkktlib_3174 [H]N([H])N([H])c1nnc(Cl)c2c1nnn2-c1ccccc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.898 | 1.000 | 0.707 | native_similarity | final_rank_score | -34.6469 | -1.91652 | 12 | 13 | Pose |
| ulfkktlib_3174 [H]N([H])N([H])c1nnc(Cl)c2c1nnn2-c1ccccc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -35.2716 | -1.92938 | 11 | 12 | Pose |
| ulfkktlib_3174 [H]N([H])N([H])c1nnc(Cl)c2c1nnn2-c1ccccc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -29.0413 | -1.62375 | 9 | 9 | Pose |
| ulfkktlib_3174 [H]N([H])N([H])c1nnc(Cl)c2c1nnn2-c1ccccc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.753 | 1.000 | 0.293 | native_similarity | final_rank_score | -22.1767 | -1.21593 | 13 | 5 | Pose |