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 | T09 | T11 | T16 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_43 | 0.914 | 0.863 | 6 | 0.90 | 0.91 | 0.85 | 0.87 | 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_ACDS_43 | T02 native IFP available |
T02 selection_import_t02 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -24.6231 | -0.807919 | 19 | 3 | Pose |
| OHD_ACDS_43 | T01 native IFP available |
T01 selection_import_t01 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -24.489 | -0.812756 | 20 | 4 | Pose |
| OHD_ACDS_43 | T09 native IFP available |
T09 selection_import_t09 |
0.873 | 1.000 | 0.639 | native_similarity | final_rank_score | -25.1404 | -0.831189 | 19 | 2 | Pose |
| OHD_ACDS_43 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -21.986 | -0.819831 | 17 | 2 | Pose |
| OHD_ACDS_43 | T16 native IFP available |
T16 selection_import_t16 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -21.6114 | -0.731476 | 15 | 3 | Pose |
| OHD_ACDS_43 | T11 native IFP available |
T11 selection_import_t11 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -19.866 | -0.725747 | 23 | 1 | Pose |