2 compounds in matrix
8 best compound-target hits listed
8 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 | T02 | T03 | T06 | T07 | T08 | T11 | T14 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Babesia_62
[H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H]
|
0.974 | 0.876 | 7 | 0.87 | 0.86 | 0.84 | 0.97 | 0.89 | 0.90 | 0.80 | |
|
OHD_Babesia_62
[H]N([H])c1nc(N([H])[H])c2c(Cl)c(CN([H])c3cc(OC)ccc3OC)ccc2n1
|
0.785 | 0.785 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_62 [H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.974 | 1.000 | 0.925 | native_similarity | final_rank_score | -27.1771 | -1.13474 | 21 | 5 | Pose |
| OHD_Babesia_62 [H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -36.1942 | -1.45605 | 19 | 6 | Pose |
| OHD_Babesia_62 [H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -37.0939 | -1.43855 | 15 | 7 | Pose |
| OHD_Babesia_62 [H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -26.1007 | -1.03179 | 21 | 10 | Pose |
| OHD_Babesia_62 [H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -27.8978 | -1.11322 | 20 | 9 | Pose |
| OHD_Babesia_62 [H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -29.4478 | -1.15696 | 18 | 11 | Pose |
| OHD_Babesia_62 [H]N([H])c1nc2ccc(CN([H])c3cc(OC)ccc3OC)c(Cl)c2c(N([H])[H])[n+]1[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -21.8572 | -0.910007 | 13 | 6 | Pose |
| OHD_Babesia_62 [H]N([H])c1nc(N([H])[H])c2c(Cl)c(CN([H])c3cc(OC)ccc3OC)ccc2n1 |
T11 native IFP available |
T11 selection_import_t11 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -18.3996 | -1.05369 | 20 | 9 | Pose |