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 | T09 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_45 | 0.914 | 0.855 | 6 | 0.89 | 0.91 | 0.88 | 0.81 | 0.82 | 0.82 |
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_45 | T02 native IFP available |
T02 selection_import_t02 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -24.1106 | -0.900631 | 19 | 3 | Pose |
| OHD_ACDS_45 | T01 native IFP available |
T01 selection_import_t01 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -23.9855 | -0.881443 | 19 | 2 | Pose |
| OHD_ACDS_45 | T09 native IFP available |
T09 selection_import_t09 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -23.4063 | -0.894442 | 18 | 2 | Pose |
| OHD_ACDS_45 | T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -16.6119 | -0.697208 | 9 | 3 | Pose |
| OHD_ACDS_45 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -22.0152 | -0.777686 | 16 | 2 | Pose |
| OHD_ACDS_45 | T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -20.4876 | -0.894359 | 14 | 4 | Pose |