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 | T01 | T02 | T03 | T11 |
|---|---|---|---|---|---|---|---|
|
ulfkktlib_903
[H]N(/C=C1N=C(/C(=C/c2ccccc2)N([H])C(=O)c2ccccc2)OC/1=O)C(=O)CN([H])C(=O)c1ccccc1
|
0.855 | 0.828 | 4 | 0.84 | 0.85 | 0.76 | 0.85 |
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_903 [H]N(/C=C1N=C(/C(=C/c2ccccc2)N([H])C(=O)c2ccccc2)OC/1=O)C(=O)CN([H])C(=O)c1ccccc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -26.9547 | -0.812406 | 18 | 3 | Pose |
| ulfkktlib_903 [H]N(/C=C1N=C(/C(=C/c2ccccc2)N([H])C(=O)c2ccccc2)OC/1=O)C(=O)CN([H])C(=O)c1ccccc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -47.3376 | -0.683388 | 17 | 6 | Pose |
| ulfkktlib_903 [H]N(/C=C1N=C(/C(=C/c2ccccc2)N([H])C(=O)c2ccccc2)OC/1=O)C(=O)CN([H])C(=O)c1ccccc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -25.4668 | -0.707796 | 17 | 2 | Pose |
| ulfkktlib_903 [H]N(/C=C1N=C(/C(=C/c2ccccc2)N([H])C(=O)c2ccccc2)OC/1=O)C(=O)CN([H])C(=O)c1ccccc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -29.7321 | -0.778194 | 13 | 3 | Pose |