2 compounds in matrix
4 best compound-target hits listed
4 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 | T14 | T15 | T19 |
|---|---|---|---|---|---|---|---|
|
OHD_TC1_165
[H][N+]([H])(Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O)C1CCN(Cc2ccccc2)CC1
|
0.841 | 0.829 | 3 | 0.84 | 0.81 | 0.83 | |
|
OHD_TC1_165
[H]N(Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O)C1CCN(Cc2ccccc2)CC1
|
0.714 | 0.714 | 1 | 0.71 |
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_165 [H][N+]([H])(Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O)C1CCN(Cc2ccccc2)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -29.828 | -0.791819 | 18 | 1 | Pose |
| OHD_TC1_165 [H][N+]([H])(Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O)C1CCN(Cc2ccccc2)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -25.5522 | -0.723673 | 19 | 2 | Pose |
| OHD_TC1_165 [H][N+]([H])(Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O)C1CCN(Cc2ccccc2)CC1 |
T14 native IFP available |
T14 selection_import_t14 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -22.207 | -0.640171 | 15 | 3 | Pose |
| OHD_TC1_165 [H]N(Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O)C1CCN(Cc2ccccc2)CC1 |
T19 native IFP available |
T19 selection_import_t19 |
0.714 | 1.000 | 0.184 | native_similarity | final_rank_score | -29.8396 | -0.902257 | 25 | 5 | Pose |