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 | T01 | T02 | T06 | T09 | T11 | T13 | T14 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TC1_128
[H]N(CC[C@H]1CC[N@@+]([H])(Cc2ccccc2)CC1)C(=O)N([H])c1ncc(-c2ccc3c(c2)OCO3)n1[H]
|
0.896 | 0.839 | 8 | 0.83 | 0.88 | 0.83 | 0.79 | 0.88 | 0.90 | 0.82 | 0.80 |
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_TC1_128 [H]N(CC[C@H]1CC[N@@+]([H])(Cc2ccccc2)CC1)C(=O)N([H])c1ncc(-c2ccc3c(c2)OCO3)n1[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -26.0017 | -0.842886 | 20 | 9 | Pose |
| OHD_TC1_128 [H]N(CC[C@H]1CC[N@@+]([H])(Cc2ccccc2)CC1)C(=O)N([H])c1ncc(-c2ccc3c(c2)OCO3)n1[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -23.824 | -0.813527 | 20 | 10 | Pose |
| OHD_TC1_128 [H]N(CC[C@H]1CC[N@@+]([H])(Cc2ccccc2)CC1)C(=O)N([H])c1ncc(-c2ccc3c(c2)OCO3)n1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -22.1958 | -0.906175 | 20 | 4 | Pose |
| OHD_TC1_128 [H]N(CC[C@H]1CC[N@@+]([H])(Cc2ccccc2)CC1)C(=O)N([H])c1ncc(-c2ccc3c(c2)OCO3)n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -21.8317 | -0.837603 | 17 | 4 | Pose |
| OHD_TC1_128 [H]N(CC[C@H]1CC[N@@+]([H])(Cc2ccccc2)CC1)C(=O)N([H])c1ncc(-c2ccc3c(c2)OCO3)n1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -11.4298 | -0.691133 | 22 | 2 | Pose |
| OHD_TC1_128 [H]N(CC[C@H]1CC[N@@+]([H])(Cc2ccccc2)CC1)C(=O)N([H])c1ncc(-c2ccc3c(c2)OCO3)n1[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -21.1159 | -0.670651 | 14 | 4 | Pose |
| OHD_TC1_128 [H]N(CC[C@H]1CC[N@@+]([H])(Cc2ccccc2)CC1)C(=O)N([H])c1ncc(-c2ccc3c(c2)OCO3)n1[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -18.5063 | -0.637874 | 13 | 4 | Pose |
| OHD_TC1_128 [H]N(CC[C@H]1CC[N@@+]([H])(Cc2ccccc2)CC1)C(=O)N([H])c1ncc(-c2ccc3c(c2)OCO3)n1[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.3996 | -0.880164 | 17 | 5 | Pose |