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 | T08 | T09 | T13 | T16 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_41 | 0.893 | 0.838 | 6 | 0.89 | 0.89 | 0.81 | 0.87 | 0.81 | 0.75 |
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_41 | T01 native IFP available |
T01 selection_import_t01 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -25.2036 | -0.846475 | 19 | 2 | Pose |
| OHD_ACDS_41 | T02 native IFP available |
T02 selection_import_t02 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -26.4384 | -0.878138 | 19 | 2 | Pose |
| OHD_ACDS_41 | T09 native IFP available |
T09 selection_import_t09 |
0.873 | 1.000 | 0.639 | native_similarity | final_rank_score | -25.1618 | -0.865326 | 19 | 2 | Pose |
| OHD_ACDS_41 | T13 native IFP available |
T13 selection_import_t13 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -25.2837 | -0.858318 | 20 | 3 | Pose |
| OHD_ACDS_41 | T08 native IFP available |
T08 selection_import_t08 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -32.7821 | -1.06695 | 20 | 1 | Pose |
| OHD_ACDS_41 | T16 native IFP available |
T16 selection_import_t16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -20.7342 | -0.75017 | 12 | 3 | Pose |