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 | T14 | T15 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
OHD_Babesia_49
[H][N+]1(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCN(C)CC2)cn3C2CC2)CC1
|
0.876 | 0.812 | 4 | 0.88 | 0.79 | 0.83 | 0.76 | ||
|
OHD_Babesia_49
CN1CCN(C(=O)c2cn(C3CC3)c3cc(N4CCN(Cc5cn(Cc6ccc(C(F)(F)F)cc6)nn5)CC4)c(F)cc3c2=O)CC1
|
0.835 | 0.815 | 2 | 0.80 | 0.84 |
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_49 [H][N+]1(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCN(C)CC2)cn3C2CC2)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -25.7408 | -0.581367 | 20 | 2 | Pose |
| OHD_Babesia_49 CN1CCN(C(=O)c2cn(C3CC3)c3cc(N4CCN(Cc5cn(Cc6ccc(C(F)(F)F)cc6)nn5)CC4)c(F)cc3c2=O)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.8293 | -0.520562 | 14 | 3 | Pose |
| OHD_Babesia_49 [H][N+]1(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCN(C)CC2)cn3C2CC2)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -25.4294 | -0.54051 | 20 | 5 | Pose |
| OHD_Babesia_49 CN1CCN(C(=O)c2cn(C3CC3)c3cc(N4CCN(Cc5cn(Cc6ccc(C(F)(F)F)cc6)nn5)CC4)c(F)cc3c2=O)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -14.7923 | -0.485679 | 22 | 6 | Pose |
| OHD_Babesia_49 [H][N+]1(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCN(C)CC2)cn3C2CC2)CC1 |
T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.390 | native_similarity | final_rank_score | -17.8535 | -0.487333 | 18 | 4 | Pose |
| OHD_Babesia_49 [H][N+]1(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCN(C)CC2)cn3C2CC2)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -18.8961 | -0.510317 | 15 | 4 | Pose |