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 | T01 | T02 | T03 | T09 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
OHD_Babesia_53
[H]OC(=O)c1cn(C2CC2)c2cc(N3CC[N+]([H])(Cc4cn(Cc5ccc(Br)cc5)nn4)CC3)c(F)cc2c1=O
|
0.862 | 0.820 | 5 | 0.84 | 0.86 | 0.85 | 0.77 | 0.77 | |
|
OHD_Babesia_53
[H]OC(=O)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(Cc5ccc(Br)cc5)nn4)CC3)c(F)cc2c1=O
|
0.766 | 0.766 | 1 | 0.77 |
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_53 [H]OC(=O)c1cn(C2CC2)c2cc(N3CC[N+]([H])(Cc4cn(Cc5ccc(Br)cc5)nn4)CC3)c(F)cc2c1=O |
T02 native IFP available |
T02 selection_import_t02 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -22.0177 | -0.674735 | 20 | 8 | Pose |
| OHD_Babesia_53 [H]OC(=O)c1cn(C2CC2)c2cc(N3CC[N+]([H])(Cc4cn(Cc5ccc(Br)cc5)nn4)CC3)c(F)cc2c1=O |
T03 native IFP available |
T03 selection_import_t03 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -21.5764 | -0.716017 | 18 | 2 | Pose |
| OHD_Babesia_53 [H]OC(=O)c1cn(C2CC2)c2cc(N3CC[N+]([H])(Cc4cn(Cc5ccc(Br)cc5)nn4)CC3)c(F)cc2c1=O |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.203 | -0.694938 | 19 | 4 | Pose |
| OHD_Babesia_53 [H]OC(=O)c1cn(C2CC2)c2cc(N3CC[N+]([H])(Cc4cn(Cc5ccc(Br)cc5)nn4)CC3)c(F)cc2c1=O |
T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -25.5009 | -0.687945 | 14 | 5 | Pose |
| OHD_Babesia_53 [H]OC(=O)c1cn(C2CC2)c2cc(N3CC[N+]([H])(Cc4cn(Cc5ccc(Br)cc5)nn4)CC3)c(F)cc2c1=O |
T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -21.016 | -0.617937 | 12 | 4 | Pose |
| OHD_Babesia_53 [H]OC(=O)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(Cc5ccc(Br)cc5)nn4)CC3)c(F)cc2c1=O |
T18 native IFP available |
T18 selection_import_t18 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -21.7493 | -0.558987 | 17 | 3 | Pose |