1 compounds in matrix
3 best compound-target hits listed
3 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 | T09 |
|---|---|---|---|---|---|---|
|
CKP-41
COc1cccc2c1[n+](C/C=C/c1ccc(Cl)cc1)cn2Cc1ccc(-c2ccccc2)cc1
|
0.834 | 0.811 | 3 | 0.80 | 0.83 | 0.80 |
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-41 COc1cccc2c1[n+](C/C=C/c1ccc(Cl)cc1)cn2Cc1ccc(-c2ccccc2)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -25.2373 | -0.781349 | 20 | 0 | Pose |
| CKP-41 COc1cccc2c1[n+](C/C=C/c1ccc(Cl)cc1)cn2Cc1ccc(-c2ccccc2)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -26.0899 | -0.774106 | 17 | 0 | Pose |
| CKP-41 COc1cccc2c1[n+](C/C=C/c1ccc(Cl)cc1)cn2Cc1ccc(-c2ccccc2)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -26.8469 | -0.779717 | 18 | 0 | Pose |