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 | T03 | T13 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|
|
OHD_TC1_161
[H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1O[H]
|
0.953 | 0.853 | 6 | 0.80 | 0.91 | 0.74 | 0.95 | 0.91 | 0.79 |
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_161 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -19.9392 | -0.79464 | 12 | 7 | Pose |
| OHD_TC1_161 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -21.8361 | -0.960993 | 16 | 15 | Pose |
| OHD_TC1_161 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.913 | 1.000 | 0.751 | native_similarity | final_rank_score | -28.3426 | -1.20808 | 16 | 12 | Pose |
| OHD_TC1_161 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -27.0791 | -1.08604 | 16 | 7 | Pose |
| OHD_TC1_161 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1O[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -29.2776 | -1.22923 | 21 | 16 | Pose |
| OHD_TC1_161 [H]OC[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N([H])[H])ncnc32)[C@H](O[H])[C@@H]1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.742 | 1.000 | 0.263 | native_similarity | final_rank_score | -32.1669 | -1.30848 | 15 | 13 | Pose |