2 compounds in matrix
9 best compound-target hits listed
9 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 | T14 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_38 | 0.886 | 0.828 | 5 | 0.89 | 0.78 | 0.80 | 0.84 | 0.84 | ||||
| OHD_ACDS_38 | 0.869 | 0.856 | 4 | 0.87 | 0.87 | 0.85 | 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_38 | T03 native IFP available |
T03 selection_import_t03 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -25.5943 | -0.918953 | 19 | 3 | Pose |
| OHD_ACDS_38 | T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -27.0928 | -0.980307 | 17 | 3 | Pose |
| OHD_ACDS_38 | T01 native IFP available |
T01 selection_import_t01 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -24.0533 | -0.955644 | 21 | 2 | Pose |
| OHD_ACDS_38 | T09 native IFP available |
T09 selection_import_t09 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -22.4775 | -0.92052 | 17 | 3 | Pose |
| OHD_ACDS_38 | T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -17.2529 | -0.82269 | 17 | 3 | Pose |
| OHD_ACDS_38 | T18 native IFP available |
T18 selection_import_t18 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -18.0466 | -0.725009 | 10 | 2 | Pose |
| OHD_ACDS_38 | T16 native IFP available |
T16 selection_import_t16 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -21.6515 | -0.899472 | 16 | 3 | Pose |
| OHD_ACDS_38 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -20.274 | -0.788014 | 13 | 4 | Pose |
| OHD_ACDS_38 | T11 native IFP available |
T11 selection_import_t11 |
0.776 | 1.000 | 0.359 | native_similarity | final_rank_score | -22.4207 | -0.843158 | 16 | 2 | Pose |