1 compounds in matrix
8 best compound-target hits listed
8 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 | T06 | T07 | T08 | T11 | T13 | T14 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
CKP-28
[H]N([H])c1cccc2c1[n+]([H])cn2Cc1ccc(-c2ccccc2)cc1
|
0.842 | 0.796 | 8 | 0.79 | 0.84 | 0.84 | 0.77 | 0.84 | 0.78 | 0.73 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CKP-28 [H]N([H])c1cccc2c1[n+]([H])cn2Cc1ccc(-c2ccccc2)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -33.8684 | -1.47676 | 13 | 7 | Pose |
| CKP-28 [H]N([H])c1cccc2c1[n+]([H])cn2Cc1ccc(-c2ccccc2)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -33.0386 | -1.43749 | 13 | 7 | Pose |
| CKP-28 [H]N([H])c1cccc2c1[n+]([H])cn2Cc1ccc(-c2ccccc2)cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -25.7311 | -1.21041 | 21 | 5 | Pose |
| CKP-28 [H]N([H])c1cccc2c1[n+]([H])cn2Cc1ccc(-c2ccccc2)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -22.5298 | -1.02523 | 16 | 4 | Pose |
| CKP-28 [H]N([H])c1cccc2c1[n+]([H])cn2Cc1ccc(-c2ccccc2)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -24.1642 | -1.05627 | 14 | 4 | Pose |
| CKP-28 [H]N([H])c1cccc2c1[n+]([H])cn2Cc1ccc(-c2ccccc2)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.9268 | -0.955457 | 14 | 6 | Pose |
| CKP-28 [H]N([H])c1cccc2c1[n+]([H])cn2Cc1ccc(-c2ccccc2)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.773 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.5478 | -1.09931 | 19 | 2 | Pose |
| CKP-28 [H]N([H])c1cccc2c1[n+]([H])cn2Cc1ccc(-c2ccccc2)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -21.6018 | -0.985005 | 15 | 5 | Pose |