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 | T03 | T07 | T08 | T09 |
|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_131
[H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCCCC4)cc3)cnc2n1
|
0.953 | 0.938 | 3 | 0.94 | 0.92 | 0.95 | |
|
OHD_Leishmania_131
[H]N([H])c1nc(N([H])[H])c2c(ncc(CN(C)c3ccc(C(=O)N4CCCCC4)cc3)[n+]2[H])n1
|
0.924 | 0.924 | 1 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_131 [H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCCCC4)cc3)cnc2n1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -22.7525 | -0.791827 | 20 | 10 | Pose |
| OHD_Leishmania_131 [H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCCCC4)cc3)cnc2n1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.943 | 1.000 | 0.837 | native_similarity | final_rank_score | -23.6866 | -0.889546 | 20 | 10 | Pose |
| OHD_Leishmania_131 [H]N([H])c1nc(N([H])[H])c2c(ncc(CN(C)c3ccc(C(=O)N4CCCCC4)cc3)[n+]2[H])n1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.924 | 1.000 | 0.784 | native_similarity | final_rank_score | -39.6445 | -1.32585 | 19 | 7 | Pose |
| OHD_Leishmania_131 [H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCCCC4)cc3)cnc2n1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -37.6645 | -1.23023 | 17 | 7 | Pose |