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 | T08 | T12 | T17 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|
|
ulfkktlib_2006
[H]Oc1ccc(-n2cc(C(=O)OC)c3oc(=O)c(CCN([H])C(=O)c4ccccc4)cc3c2=O)cc1
|
0.962 | 0.827 | 5 | 0.84 | 0.84 | 0.79 | 0.71 | 0.96 |
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_2006 [H]Oc1ccc(-n2cc(C(=O)OC)c3oc(=O)c(CCN([H])C(=O)c4ccccc4)cc3c2=O)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -24.6115 | -0.558321 | 11 | 7 | Pose |
| ulfkktlib_2006 [H]Oc1ccc(-n2cc(C(=O)OC)c3oc(=O)c(CCN([H])C(=O)c4ccccc4)cc3c2=O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -30.7642 | -1.00697 | 20 | 7 | Pose |
| ulfkktlib_2006 [H]Oc1ccc(-n2cc(C(=O)OC)c3oc(=O)c(CCN([H])C(=O)c4ccccc4)cc3c2=O)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -31.1597 | -0.808158 | 18 | 13 | Pose |
| ulfkktlib_2006 [H]Oc1ccc(-n2cc(C(=O)OC)c3oc(=O)c(CCN([H])C(=O)c4ccccc4)cc3c2=O)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -27.8439 | -0.662412 | 19 | 4 | Pose |
| ulfkktlib_2006 [H]Oc1ccc(-n2cc(C(=O)OC)c3oc(=O)c(CCN([H])C(=O)c4ccccc4)cc3c2=O)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.707 | 1.000 | 0.163 | native_similarity | final_rank_score | -34.0698 | -1.05522 | 24 | 9 | Pose |