2 compounds in matrix
9 best compound-target hits listed
9 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 | T07 | T08 | T10 | T11 | T13 | T15 | T16 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_139
[H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O
|
0.891 | 0.839 | 6 | 0.83 | 0.89 | 0.89 | 0.78 | 0.76 | 0.89 | |||
|
KB_Leish_139
COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1OC
|
0.888 | 0.839 | 3 | 0.86 | 0.89 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_139 [H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O |
T10 native IFP available |
T10 selection_import_t10 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -15.8986 | -0.749603 | 17 | 7 | Pose |
| KB_Leish_139 [H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O |
T22 native IFP available |
T22 selection_import_t22 |
0.889 | 1.000 | 0.684 | native_similarity | final_rank_score | -27.3035 | -1.01121 | 21 | 4 | Pose |
| KB_Leish_139 COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1OC |
T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -20.7875 | -0.844499 | 18 | 7 | Pose |
| KB_Leish_139 [H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O |
T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -19.2115 | -0.743187 | 14 | 5 | Pose |
| KB_Leish_139 COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1OC |
T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -21.8074 | -0.972055 | 19 | 6 | Pose |
| KB_Leish_139 [H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O |
T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -24.5812 | -0.917724 | 18 | 5 | Pose |
| KB_Leish_139 [H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O |
T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -16.7586 | -0.835595 | 17 | 5 | Pose |
| KB_Leish_139 COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1OC |
T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -12.3932 | -0.588155 | 10 | 6 | Pose |
| KB_Leish_139 [H]N(c1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1)S(C)(=O)=O |
T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -25.4557 | -0.805397 | 15 | 5 | Pose |