1 compounds in matrix
5 best compound-target hits listed
5 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 | T05 | T10 | T17 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|
|
Z49547615
[H]N(/N=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)c1ccncc1
|
0.900 | 0.826 | 5 | 0.85 | 0.87 | 0.90 | 0.73 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49547615 [H]N(/N=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)c1ccncc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -19.4085 | -0.700823 | 16 | 4 | Pose |
| Z49547615 [H]N(/N=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)c1ccncc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -26.227 | -0.789505 | 16 | 6 | Pose |
| Z49547615 [H]N(/N=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)c1ccncc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -26.6978 | -0.889562 | 14 | 6 | Pose |
| Z49547615 [H]N(/N=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)c1ccncc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.788 | 1.000 | 0.395 | native_similarity | final_rank_score | -24.6147 | -0.988651 | 17 | 9 | Pose |
| Z49547615 [H]N(/N=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)c1ccncc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -38.7806 | -1.07645 | 19 | 9 | Pose |