2 compounds in matrix
6 best compound-target hits listed
6 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 | T09 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_41
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN4CCOCC4)c3)n2)cc1C#N
|
0.984 | 0.984 | 1 | 0.98 | |||||
|
KB_Leish_41
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]4([H])CCOCC4)c3)n2)cc1C#N
|
0.848 | 0.805 | 5 | 0.85 | 0.82 | 0.82 | 0.79 | 0.76 |
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_41 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN4CCOCC4)c3)n2)cc1C#N |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.984 | 1.000 | 0.956 | native_similarity | final_rank_score | -16.016 | -0.633174 | 9 | 7 | Pose |
| KB_Leish_41 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]4([H])CCOCC4)c3)n2)cc1C#N |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -27.4202 | -0.809895 | 20 | 5 | Pose |
| KB_Leish_41 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]4([H])CCOCC4)c3)n2)cc1C#N |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -26.6984 | -0.937426 | 21 | 5 | Pose |
| KB_Leish_41 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]4([H])CCOCC4)c3)n2)cc1C#N |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -24.8635 | -0.7408 | 18 | 4 | Pose |
| KB_Leish_41 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]4([H])CCOCC4)c3)n2)cc1C#N |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -25.5926 | -0.717975 | 13 | 4 | Pose |
| KB_Leish_41 [H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]4([H])CCOCC4)c3)n2)cc1C#N |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -24.2658 | -0.675873 | 13 | 4 | Pose |