2 compounds in matrix
5 best compound-target hits listed
5 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.
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_MV-40 | T01 native IFP available |
T01 selection_import_t01 |
0.956 | 1.000 | 0.873 | native_similarity | final_rank_score | -28.7811 | -0.99164 | 19 | 6 | Pose |
| OHD_MV-40 | T08 native IFP available |
T08 selection_import_t08 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -26.7722 | -1.10236 | 20 | 12 | Pose |
| OHD_MV-40 | T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -24.4114 | -0.828932 | 14 | 6 | Pose |
| OHD_MV-40 | T13 native IFP available |
T13 selection_import_t13 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -27.7656 | -0.959257 | 19 | 8 | Pose |
| OHD_MV-40 | T09 native IFP available |
T09 selection_import_t09 |
0.748 | 1.000 | 0.281 | native_similarity | final_rank_score | -24.5963 | -0.870476 | 18 | 8 | Pose |