2 compounds in matrix
3 best compound-target hits listed
3 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 | T03 | T15 |
|---|---|---|---|---|---|---|
|
OSA_Lib_305
[H][N@@+]1(Cc2ccncc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1
|
0.844 | 0.844 | 1 | 0.84 | ||
|
OSA_Lib_305
[H][N@@+]1(Cc2ccncc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1
|
0.827 | 0.818 | 2 | 0.83 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_305 [H][N@@+]1(Cc2ccncc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -23.182 | -0.783524 | 19 | 1 | Pose |
| OSA_Lib_305 [H][N@@+]1(Cc2ccncc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1 |
T03 native IFP available |
T03 selection_import_t03 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -26.8159 | -0.822958 | 20 | 1 | Pose |
| OSA_Lib_305 [H][N@@+]1(Cc2ccncc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1 |
T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -24.6348 | -0.742144 | 15 | 2 | Pose |