1 compounds in matrix
11 best compound-target hits listed
11 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 | T02 | T03 | T06 | T07 | T11 | T12 | T13 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_110
[H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1
|
0.939 | 0.855 | 11 | 0.84 | 0.89 | 0.85 | 0.83 | 0.84 | 0.94 | 0.84 | 0.76 | 0.84 | 0.87 | 0.90 |
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_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T12 native IFP available |
T12 selection_import_t12 |
0.939 | 1.000 | 0.826 | native_similarity | final_rank_score | -34.2918 | -0.956566 | 18 | 15 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T22 native IFP available |
T22 selection_import_t22 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -40.5324 | -1.17212 | 19 | 10 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T03 native IFP available |
T03 selection_import_t03 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -36.4462 | -1.06308 | 17 | 6 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T21 native IFP available |
T21 selection_import_t21 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -30.5757 | -0.856611 | 14 | 10 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T06 native IFP available |
T06 selection_import_t06 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -25.8407 | -0.82137 | 19 | 4 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -31.3156 | -0.882629 | 18 | 6 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T13 native IFP available |
T13 selection_import_t13 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -30.3416 | -0.978118 | 18 | 9 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -36.5034 | -1.01322 | 16 | 3 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -30.4938 | -0.727878 | 9 | 5 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T07 native IFP available |
T07 selection_import_t07 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -30.7137 | -1.09263 | 16 | 4 | Pose |
| KB_Leish_110 [H]N(c1cccc(S(C)(=O)=O)c1)c1nccc(N([H])c2noc3ccc(C)cc23)n1 |
T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -30.2928 | -0.763711 | 11 | 6 | Pose |