1 compounds in matrix
5 best compound-target hits listed
5 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 | T06 | T08 | T11 | T12 | T14 |
|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_74 | 0.929 | 0.842 | 5 | 0.81 | 0.85 | 0.85 | 0.93 | 0.77 |
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_74 | T12 native IFP available |
T12 selection_import_t12 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -26.1379 | -0.95658 | 15 | 13 | Pose |
| OHD_ACDS_74 | T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -19.4458 | -0.76719 | 17 | 7 | Pose |
| OHD_ACDS_74 | T08 native IFP available |
T08 selection_import_t08 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -30.0725 | -1.04454 | 13 | 8 | Pose |
| OHD_ACDS_74 | T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -12.9753 | -0.764307 | 18 | 4 | Pose |
| OHD_ACDS_74 | T14 native IFP available |
T14 selection_import_t14 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -20.3317 | -0.729125 | 13 | 10 | Pose |