2 compounds in matrix
10 best compound-target hits listed
10 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 | T06 | T08 | T09 | T10 | T13 | T15 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_40
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN(C)C)c3)n2)cc1C#N
|
0.953 | 0.864 | 6 | 0.84 | 0.92 | 0.82 | 0.78 | 0.95 | 0.87 | ||||
|
KB_Leish_40
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]([H])(C)C)c3)n2)cc1C#N
|
0.906 | 0.845 | 4 | 0.83 | 0.91 | 0.83 | 0.81 |
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_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN(C)C)c3)n2)cc1C#N |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.6901 | -0.748644 | 12 | 8 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN(C)C)c3)n2)cc1C#N |
T06 native IFP available |
T06 selection_import_t06 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -24.7836 | -1.0011 | 20 | 6 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]([H])(C)C)c3)n2)cc1C#N |
T10 native IFP available |
T10 selection_import_t10 |
0.906 | 1.000 | 0.733 | native_similarity | final_rank_score | -27.3221 | -0.849885 | 16 | 7 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN(C)C)c3)n2)cc1C#N |
T22 native IFP available |
T22 selection_import_t22 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -38.0707 | -1.20729 | 24 | 8 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN(C)C)c3)n2)cc1C#N |
T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -26.6674 | -0.924223 | 22 | 4 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]([H])(C)C)c3)n2)cc1C#N |
T09 native IFP available |
T09 selection_import_t09 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -25.4511 | -0.950172 | 20 | 4 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]([H])(C)C)c3)n2)cc1C#N |
T13 native IFP available |
T13 selection_import_t13 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -24.2388 | -1.01759 | 17 | 5 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN(C)C)c3)n2)cc1C#N |
T08 native IFP available |
T08 selection_import_t08 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -26.7971 | -1.17277 | 16 | 5 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]([H])(C)C)c3)n2)cc1C#N |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -25.8218 | -0.839012 | 15 | 4 | Pose |
| KB_Leish_40 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN(C)C)c3)n2)cc1C#N |
T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -29.8517 | -0.895553 | 17 | 9 | Pose |