4 compounds in matrix
4 best compound-target hits listed
4 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 | T02 | T09 | T16 | T20 |
|---|---|---|---|---|---|---|---|
|
Z31287535
[H]N(/C=C1/C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21)/N=C(\O)[C@@H]1COc2ccccc2O1
|
0.946 | 0.946 | 1 | 0.95 | |||
|
Z31287535
[H]N(/C=C1\C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21)N([H])C(=O)[C@H]1COc2ccccc2O1
|
0.901 | 0.901 | 1 | 0.90 | |||
|
Z31287535
[H]N(/C=C1\C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21)/N=C(\O)[C@@H]1COc2ccccc2O1
|
0.803 | 0.803 | 1 | 0.80 | |||
|
Z31287535
[H]N(/C=C1/C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21)N([H])C(=O)[C@H]1COc2ccccc2O1
|
0.791 | 0.791 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31287535 [H]N(/C=C1/C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21)/N=C(\O)[C@@H]1COc2ccccc2O1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -12.145 | -0.394438 | 13 | 6 | Pose |
| Z31287535 [H]N(/C=C1\C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21)N([H])C(=O)[C@H]1COc2ccccc2O1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -24.8542 | -0.677622 | 20 | 4 | Pose |
| Z31287535 [H]N(/C=C1\C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21)/N=C(\O)[C@@H]1COc2ccccc2O1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -16.4904 | -0.553149 | 14 | 4 | Pose |
| Z31287535 [H]N(/C=C1/C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21)N([H])C(=O)[C@H]1COc2ccccc2O1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -19.6393 | -0.588478 | 16 | 2 | Pose |