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 | T03 | T07 | T08 | T12 | T21 |
|---|---|---|---|---|---|---|---|---|
|
ulfkktlib_3643
[H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@@H](O[H])c1nnc2ccc(Cl)nn12
|
0.925 | 0.863 | 5 | 0.74 | 0.88 | 0.85 | 0.92 | 0.92 |
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_3643 [H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@@H](O[H])c1nnc2ccc(Cl)nn12 |
T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -30.6734 | -1.468 | 17 | 11 | Pose |
| ulfkktlib_3643 [H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@@H](O[H])c1nnc2ccc(Cl)nn12 |
T21 native IFP available |
T21 selection_import_t21 |
0.916 | 1.000 | 0.760 | native_similarity | final_rank_score | -23.2273 | -1.41151 | 15 | 14 | Pose |
| ulfkktlib_3643 [H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@@H](O[H])c1nnc2ccc(Cl)nn12 |
T07 native IFP available |
T07 selection_import_t07 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -32.4042 | -1.59773 | 13 | 16 | Pose |
| ulfkktlib_3643 [H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@@H](O[H])c1nnc2ccc(Cl)nn12 |
T08 native IFP available |
T08 selection_import_t08 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -29.6187 | -1.64897 | 11 | 10 | Pose |
| ulfkktlib_3643 [H]OC[C@@H](O[H])[C@@H](O[H])[C@H](O[H])[C@@H](O[H])c1nnc2ccc(Cl)nn12 |
T03 native IFP available |
T03 selection_import_t03 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -26.7354 | -1.4505 | 9 | 11 | Pose |