4 compounds in matrix
11 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 | T03 | T06 | T07 | T09 | T10 | T11 | T15 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_406
[H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1
|
0.929 | 0.903 | 5 | 0.93 | 0.89 | 0.91 | 0.89 | 0.90 | |||||
|
KB_Leish_34
[H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1
|
0.876 | 0.844 | 3 | 0.88 | 0.80 | 0.85 | |||||||
|
KB_Leish_34
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)ncc12
|
0.807 | 0.807 | 1 | 0.81 | |||||||||
|
KB_Leish_34
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)ncc12
|
0.804 | 0.791 | 2 | 0.78 | 0.80 |
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_406 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1 |
T03 native IFP available |
T03 selection_import_t03 |
0.929 | 1.000 | 0.798 | native_similarity | final_rank_score | -26.9446 | -0.959238 | 17 | 8 | Pose |
| OHD_Leishmania_406 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1 |
T07 native IFP available |
T07 selection_import_t07 |
0.911 | 1.000 | 0.746 | native_similarity | final_rank_score | -24.9992 | -0.999471 | 17 | 4 | Pose |
| OHD_Leishmania_406 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -17.0517 | -0.604859 | 11 | 5 | Pose |
| OHD_Leishmania_406 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1 |
T06 native IFP available |
T06 selection_import_t06 |
0.889 | 1.000 | 0.684 | native_similarity | final_rank_score | -21.5496 | -0.744851 | 23 | 4 | Pose |
| OHD_Leishmania_406 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1 |
T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -21.2318 | -0.777598 | 16 | 9 | Pose |
| KB_Leish_34 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1 |
T11 native IFP available |
T11 selection_import_t11 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -24.6665 | -0.835563 | 15 | 4 | Pose |
| KB_Leish_34 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1 |
T17 native IFP available |
T17 selection_import_t17 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -21.0296 | -0.82777 | 20 | 5 | Pose |
| KB_Leish_34 [H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)ncc12 |
T20 native IFP available |
T20 selection_import_t20 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -20.3913 | -0.639517 | 14 | 3 | Pose |
| KB_Leish_34 [H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)ncc12 |
T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -25.5696 | -0.860096 | 16 | 5 | Pose |
| KB_Leish_34 [H]N([H])c1nc(N([H])[H])c2cnc(N(C)[C@@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)nc2n1 |
T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -23.5401 | -0.792376 | 17 | 6 | Pose |
| KB_Leish_34 [H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(N(C)[C@@H](C)c3ccc(Oc4ccc(OC)cc4)cc3)ncc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -23.329 | -0.906264 | 16 | 4 | Pose |