1 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 | T02 | T09 | T13 | T14 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_44 | 0.940 | 0.848 | 7 | 0.94 | 0.89 | 0.88 | 0.79 | 0.80 | 0.86 | 0.76 |
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_44 | T01 native IFP available |
T01 selection_import_t01 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -24.4708 | -0.91337 | 21 | 6 | Pose |
| OHD_ACDS_44 | T02 native IFP available |
T02 selection_import_t02 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -24.7896 | -0.870975 | 19 | 2 | Pose |
| OHD_ACDS_44 | T09 native IFP available |
T09 selection_import_t09 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -25.248 | -0.918624 | 20 | 2 | Pose |
| OHD_ACDS_44 | T15 native IFP available |
T15 selection_import_t15 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -23.206 | -0.838203 | 17 | 6 | Pose |
| OHD_ACDS_44 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -21.9446 | -0.801607 | 13 | 5 | Pose |
| OHD_ACDS_44 | T13 native IFP available |
T13 selection_import_t13 |
0.794 | 1.000 | 0.410 | native_similarity | final_rank_score | -25.1533 | -0.957408 | 20 | 5 | Pose |
| OHD_ACDS_44 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -21.836 | -0.81709 | 15 | 6 | Pose |