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 | T01 | T02 | T05 | T15 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_33
[H]N(c1cccc(C#N)c1)c1nccc(N2CCC(N([H])S(=O)(=O)c3cccc(C#N)c3)CC2)n1
|
0.895 | 0.831 | 8 | 0.87 | 0.87 | 0.86 | 0.80 | 0.77 | 0.81 | 0.78 | 0.89 |
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_33 [H]N(c1cccc(C#N)c1)c1nccc(N2CCC(N([H])S(=O)(=O)c3cccc(C#N)c3)CC2)n1 |
T21 native IFP available |
T21 selection_import_t21 |
0.895 | 1.000 | 0.700 | native_similarity | final_rank_score | -25.7709 | -0.858805 | 20 | 12 | Pose |
| KB_Leish_33 [H]N(c1cccc(C#N)c1)c1nccc(N2CCC(N([H])S(=O)(=O)c3cccc(C#N)c3)CC2)n1 |
T01 native IFP available |
T01 selection_import_t01 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -25.1995 | -0.846275 | 17 | 3 | Pose |
| KB_Leish_33 [H]N(c1cccc(C#N)c1)c1nccc(N2CCC(N([H])S(=O)(=O)c3cccc(C#N)c3)CC2)n1 |
T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -28.3916 | -0.993841 | 17 | 2 | Pose |
| KB_Leish_33 [H]N(c1cccc(C#N)c1)c1nccc(N2CCC(N([H])S(=O)(=O)c3cccc(C#N)c3)CC2)n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -27.6464 | -0.858335 | 15 | 6 | Pose |
| KB_Leish_33 [H]N(c1cccc(C#N)c1)c1nccc(N2CCC(N([H])S(=O)(=O)c3cccc(C#N)c3)CC2)n1 |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -17.4509 | -0.703753 | 15 | 7 | Pose |
| KB_Leish_33 [H]N(c1cccc(C#N)c1)c1nccc(N2CCC(N([H])S(=O)(=O)c3cccc(C#N)c3)CC2)n1 |
T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -27.0966 | -0.788301 | 13 | 5 | Pose |
| KB_Leish_33 [H]N(c1cccc(C#N)c1)c1nccc(N2CCC(N([H])S(=O)(=O)c3cccc(C#N)c3)CC2)n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -18.7207 | -0.584234 | 8 | 5 | Pose |
| KB_Leish_33 [H]N(c1cccc(C#N)c1)c1nccc(N2CCC(N([H])S(=O)(=O)c3cccc(C#N)c3)CC2)n1 |
T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -23.8296 | -0.837547 | 19 | 6 | Pose |