2 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 | T01 | T03 | T08 | T09 | T19 |
|---|---|---|---|---|---|---|---|---|
|
ulfkktlib_973
[H][n+]1cc2ccccc2cc1-c1sccc1-c1ccc(C(C)=O)cc1
|
0.822 | 0.819 | 4 | 0.82 | 0.82 | 0.82 | 0.82 | |
|
ulfkktlib_973
CC(=O)c1ccc(-c2ccsc2-c2cc3ccccc3cn2)cc1
|
0.725 | 0.725 | 1 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_973 [H][n+]1cc2ccccc2cc1-c1sccc1-c1ccc(C(C)=O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -32.7669 | -1.38356 | 17 | 2 | Pose |
| ulfkktlib_973 [H][n+]1cc2ccccc2cc1-c1sccc1-c1ccc(C(C)=O)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -29.2047 | -1.24741 | 17 | 2 | Pose |
| ulfkktlib_973 [H][n+]1cc2ccccc2cc1-c1sccc1-c1ccc(C(C)=O)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -23.6545 | -1.16971 | 16 | 2 | Pose |
| ulfkktlib_973 [H][n+]1cc2ccccc2cc1-c1sccc1-c1ccc(C(C)=O)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -26.5562 | -1.17441 | 15 | 2 | Pose |
| ulfkktlib_973 CC(=O)c1ccc(-c2ccsc2-c2cc3ccccc3cn2)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -29.1388 | -1.29286 | 19 | 7 | Pose |