2 compounds in matrix
12 best compound-target hits listed
12 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 | T05 | T07 | T08 | T12 | T16 | T17 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_29 | 0.909 | 0.863 | 11 | 0.89 | 0.91 | 0.88 | 0.91 | 0.90 | 0.87 | 0.73 | 0.72 | 0.90 | 0.89 | 0.89 | |
| OHD_ACDS_29 | 0.859 | 0.859 | 1 | 0.86 |
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_29 | T07 native IFP available |
T07 selection_import_t07 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -34.8564 | -1.43465 | 15 | 5 | Pose |
| OHD_ACDS_29 | T02 native IFP available |
T02 selection_import_t02 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -26.1437 | -1.0933 | 20 | 3 | Pose |
| OHD_ACDS_29 | T08 native IFP available |
T08 selection_import_t08 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -29.3257 | -1.2817 | 19 | 5 | Pose |
| OHD_ACDS_29 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -23.9951 | -1.01561 | 11 | 8 | Pose |
| OHD_ACDS_29 | T22 native IFP available |
T22 selection_import_t22 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -29.932 | -1.2124 | 19 | 7 | Pose |
| OHD_ACDS_29 | T21 native IFP available |
T21 selection_import_t21 |
0.890 | 1.000 | 0.686 | native_similarity | final_rank_score | -29.4993 | -1.22014 | 19 | 5 | Pose |
| OHD_ACDS_29 | T01 native IFP available |
T01 selection_import_t01 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -26.2027 | -1.02491 | 18 | 4 | Pose |
| OHD_ACDS_29 | T03 native IFP available |
T03 selection_import_t03 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -28.0703 | -1.14541 | 15 | 5 | Pose |
| OHD_ACDS_29 | T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.0382 | -1.12471 | 19 | 7 | Pose |
| OHD_ACDS_29 | T05 native IFP available |
T05 selection_import_t05 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -28.329 | -1.13085 | 12 | 8 | Pose |
| OHD_ACDS_29 | T16 native IFP available |
T16 selection_import_t16 |
0.735 | 1.000 | 0.243 | native_similarity | final_rank_score | -23.8553 | -0.965961 | 10 | 5 | Pose |
| OHD_ACDS_29 | T17 native IFP available |
T17 selection_import_t17 |
0.724 | 1.000 | 0.212 | native_similarity | final_rank_score | -24.8643 | -0.992363 | 16 | 4 | Pose |