1 compounds in matrix
8 best compound-target hits listed
8 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 | T07 | T08 | T10 | T11 | T14 | T17 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TbNat_65
[H]Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O[H])c(O[H])c2)C(=O)O)cc1O[H]
|
0.915 | 0.852 | 8 | 0.86 | 0.83 | 0.90 | 0.86 | 0.80 | 0.88 | 0.76 | 0.92 |
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_TbNat_65 [H]Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O[H])c(O[H])c2)C(=O)O)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -16.3801 | -0.940251 | 16 | 15 | Pose |
| OHD_TbNat_65 [H]Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O[H])c(O[H])c2)C(=O)O)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.899 | 1.000 | 0.713 | native_similarity | final_rank_score | -15.5397 | -0.998616 | 15 | 12 | Pose |
| OHD_TbNat_65 [H]Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O[H])c(O[H])c2)C(=O)O)cc1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -19.2409 | -0.928097 | 16 | 8 | Pose |
| OHD_TbNat_65 [H]Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O[H])c(O[H])c2)C(=O)O)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -32.7784 | -1.29084 | 20 | 8 | Pose |
| OHD_TbNat_65 [H]Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O[H])c(O[H])c2)C(=O)O)cc1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -23.6814 | -1.03572 | 19 | 9 | Pose |
| OHD_TbNat_65 [H]Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O[H])c(O[H])c2)C(=O)O)cc1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -28.9129 | -1.25521 | 11 | 14 | Pose |
| OHD_TbNat_65 [H]Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O[H])c(O[H])c2)C(=O)O)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -18.9062 | -0.905021 | 13 | 11 | Pose |
| OHD_TbNat_65 [H]Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O[H])c(O[H])c2)C(=O)O)cc1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -30.5389 | -1.21083 | 15 | 12 | Pose |