2 compounds in matrix
7 best compound-target hits listed
7 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 | T11 | T13 | T15 | T17 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Babesia_23
[H]OCCN(C)CCN(C)c1ccc(/N=C/C=[N+](/C)CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O
|
0.922 | 0.922 | 1 | 0.92 | ||||||
|
OHD_Babesia_23
[H]OCC/[N+](C)=C/C=N\c1ccc(N(C)CC[N@+]([H])(C)CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O
|
0.863 | 0.814 | 6 | 0.82 | 0.85 | 0.86 | 0.80 | 0.84 | 0.71 |
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_23 [H]OCCN(C)CCN(C)c1ccc(/N=C/C=[N+](/C)CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O |
T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -18.5622 | -0.575628 | 12 | 5 | Pose |
| OHD_Babesia_23 [H]OCC/[N+](C)=C/C=N\c1ccc(N(C)CC[N@+]([H])(C)CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O |
T13 native IFP available |
T13 selection_import_t13 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -17.9408 | -0.803277 | 22 | 10 | Pose |
| OHD_Babesia_23 [H]OCC/[N+](C)=C/C=N\c1ccc(N(C)CC[N@+]([H])(C)CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O |
T11 native IFP available |
T11 selection_import_t11 |
0.849 | 1.000 | 0.570 | native_similarity | final_rank_score | -19.3464 | -0.720357 | 16 | 9 | Pose |
| OHD_Babesia_23 [H]OCC/[N+](C)=C/C=N\c1ccc(N(C)CC[N@+]([H])(C)CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O |
T17 native IFP available |
T17 selection_import_t17 |
0.843 | 1.000 | 0.553 | native_similarity | final_rank_score | -22.2462 | -0.659197 | 19 | 8 | Pose |
| OHD_Babesia_23 [H]OCC/[N+](C)=C/C=N\c1ccc(N(C)CC[N@+]([H])(C)CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O |
T03 native IFP available |
T03 selection_import_t03 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -24.9885 | -0.809493 | 20 | 5 | Pose |
| OHD_Babesia_23 [H]OCC/[N+](C)=C/C=N\c1ccc(N(C)CC[N@+]([H])(C)CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O |
T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -19.2853 | -0.669361 | 17 | 7 | Pose |
| OHD_Babesia_23 [H]OCC/[N+](C)=C/C=N\c1ccc(N(C)CC[N@+]([H])(C)CCO[H])c2c1C(=O)c1c(O[H])ccc(O[H])c1C2=O |
T19 native IFP available |
T19 selection_import_t19 |
0.708 | 1.000 | 0.167 | native_similarity | final_rank_score | -26.0699 | -0.901719 | 22 | 10 | Pose |