2 compounds in matrix
4 best compound-target hits listed
4 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 | T08 | T09 | T15 | T20 |
|---|---|---|---|---|---|---|---|
|
KB_Leish_40
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(C[N+]([H])(C)C)c3)n2)cc1C#N
|
0.984 | 0.909 | 2 | 0.83 | 0.98 | ||
|
KB_Leish_40
[H]N(CC[N+]([H])([H])[H])c1ccc(-c2ccnc(N([H])c3cccc(CN(C)C)c3)n2)cc1C#N
|
0.817 | 0.800 | 2 | 0.82 | 0.78 |
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(C[N+]([H])(C)C)c3)n2)cc1C#N |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.984 | 1.000 | 0.956 | native_similarity | final_rank_score | -20.7511 | -0.624338 | 9 | 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 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_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(CN(C)C)c3)n2)cc1C#N |
T08 native IFP available |
T08 dockmulti_91311c650f2e_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(CN(C)C)c3)n2)cc1C#N |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -29.8517 | -0.895553 | 17 | 9 | Pose |