1 compounds in matrix
7 best compound-target hits listed
7 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 | T02 | T04 | T07 | T08 | T11 | T12 |
|---|---|---|---|---|---|---|---|---|---|---|
|
Z29514151
Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1
|
0.858 | 0.837 | 7 | 0.82 | 0.84 | 0.85 | 0.81 | 0.81 | 0.86 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29514151 Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -24.7614 | -0.768862 | 13 | 3 | Pose |
| Z29514151 Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1 |
T04 native IFP available |
T04 selection_import_t04 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -22.8648 | -0.788684 | 14 | 3 | Pose |
| Z29514151 Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -29.7316 | -0.943214 | 16 | 8 | Pose |
| Z29514151 Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.5036 | -0.817321 | 19 | 2 | Pose |
| Z29514151 Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -24.4605 | -0.803251 | 19 | 1 | Pose |
| Z29514151 Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -32.9821 | -1.02666 | 15 | 4 | Pose |
| Z29514151 Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -32.0672 | -1.00345 | 14 | 5 | Pose |