2 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 | T03 | T12 | T13 | T20 |
|---|---|---|---|---|---|---|---|
|
KB_Leish_190
[H]N(C(=O)[C@@H](C)N([H])c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C#N)cc1
|
0.867 | 0.856 | 3 | 0.85 | 0.85 | 0.87 | |
|
KB_Leish_190
[H]N(C(=O)[C@H](C)N([H])c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C#N)cc1
|
0.852 | 0.852 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_190 [H]N(C(=O)[C@@H](C)N([H])c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C#N)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -18.2125 | -0.644307 | 12 | 8 | Pose |
| KB_Leish_190 [H]N(C(=O)[C@@H](C)N([H])c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C#N)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -26.1509 | -0.945595 | 17 | 8 | Pose |
| KB_Leish_190 [H]N(C(=O)[C@H](C)N([H])c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C#N)cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -22.9372 | -1.00795 | 21 | 8 | Pose |
| KB_Leish_190 [H]N(C(=O)[C@@H](C)N([H])c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C#N)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -23.6416 | -0.962761 | 17 | 5 | Pose |