1 compounds in matrix
3 best compound-target hits listed
3 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 | T06 | T12 | T22 |
|---|---|---|---|---|---|---|
|
MK169
[H]n1cnc2ncnc(N3CCN(C(=O)CCCCCSS(C)(=O)=O)CC3)c21
|
0.927 | 0.902 | 3 | 0.86 | 0.92 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK169 [H]n1cnc2ncnc(N3CCN(C(=O)CCCCCSS(C)(=O)=O)CC3)c21 |
T22 native IFP available |
T22 selection_import_t22 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -29.9075 | -1.20677 | 21 | 12 | Pose |
| MK169 [H]n1cnc2ncnc(N3CCN(C(=O)CCCCCSS(C)(=O)=O)CC3)c21 |
T12 native IFP available |
T12 selection_import_t12 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -27.7463 | -1.06453 | 19 | 10 | Pose |
| MK169 [H]n1cnc2ncnc(N3CCN(C(=O)CCCCCSS(C)(=O)=O)CC3)c21 |
T06 native IFP available |
T06 selection_import_t06 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -23.8357 | -0.950603 | 18 | 4 | Pose |