1 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 | T15 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|
|
MK190
[H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1
|
0.931 | 0.828 | 6 | 0.81 | 0.81 | 0.93 | 0.78 | 0.93 | 0.72 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK190 [H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.931 | 1.000 | 0.804 | native_similarity | final_rank_score | -25.8454 | -0.816947 | 19 | 6 | Pose |
| MK190 [H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -23.9654 | -0.740468 | 19 | 3 | Pose |
| MK190 [H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.6404 | -0.781101 | 19 | 2 | Pose |
| MK190 [H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -28.4152 | -0.802507 | 16 | 2 | Pose |
| MK190 [H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -14.874 | -0.72292 | 18 | 3 | Pose |
| MK190 [H]OCc1ccc(Cl)c(C(=O)N([H])CC2(COc3ccc(-c4cc(=S)ss4)cc3)CCCCC2)c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.717 | 1.000 | 0.190 | native_similarity | final_rank_score | -27.9485 | -0.967782 | 22 | 4 | Pose |