1 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 | T15 | T19 | T20 |
|---|---|---|---|---|---|---|
|
ulfkktlib_1672
[H]OCCCN([H])C(=O)c1cnc(-c2ccccc2)nc1[C@@H]1CC(=O)N(c2ccccc2)C1
|
0.824 | 0.771 | 3 | 0.79 | 0.70 | 0.82 |
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_1672 [H]OCCCN([H])C(=O)c1cnc(-c2ccccc2)nc1[C@@H]1CC(=O)N(c2ccccc2)C1 |
T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -18.8517 | -0.608477 | 11 | 4 | Pose |
| ulfkktlib_1672 [H]OCCCN([H])C(=O)c1cnc(-c2ccccc2)nc1[C@@H]1CC(=O)N(c2ccccc2)C1 |
T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.1881 | -0.859738 | 15 | 5 | Pose |
| ulfkktlib_1672 [H]OCCCN([H])C(=O)c1cnc(-c2ccccc2)nc1[C@@H]1CC(=O)N(c2ccccc2)C1 |
T19 native IFP available |
T19 selection_import_t19 |
0.701 | 1.000 | 0.144 | native_similarity | final_rank_score | -29.0186 | -1.03719 | 22 | 3 | Pose |