2 compounds in matrix
7 best compound-target hits listed
7 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 | T07 | T08 | T14 | T15 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_25 | 0.956 | 0.923 | 2 | 0.89 | 0.96 | |||||
| OHD_ACDS_25 | 0.885 | 0.824 | 5 | 0.86 | 0.88 | 0.89 | 0.70 | 0.80 |
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_25 | T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -18.3964 | -0.817557 | 8 | 4 | Pose |
| OHD_ACDS_25 | T17 native IFP available |
T17 selection_import_t17 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -23.0401 | -1.04937 | 13 | 6 | Pose |
| OHD_ACDS_25 | T08 native IFP available |
T08 selection_import_t08 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -31.3557 | -1.43211 | 15 | 4 | Pose |
| OHD_ACDS_25 | T07 native IFP available |
T07 selection_import_t07 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -32.8162 | -1.47119 | 13 | 5 | Pose |
| OHD_ACDS_25 | T01 native IFP available |
T01 selection_import_t01 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -25.1576 | -1.11054 | 16 | 3 | Pose |
| OHD_ACDS_25 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.57 | -1.05017 | 13 | 5 | Pose |
| OHD_ACDS_25 | T14 native IFP available |
T14 selection_import_t14 |
0.700 | 1.000 | 0.144 | native_similarity | final_rank_score | -20.4673 | -0.948762 | 14 | 6 | Pose |