1 compounds in matrix
8 best compound-target hits listed
8 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 | T03 | T07 | T09 | T12 | T16 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z26548007
[H]N(C(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1cccc(C#N)c1
|
0.888 | 0.826 | 8 | 0.81 | 0.86 | 0.85 | 0.85 | 0.89 | 0.82 | 0.79 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z26548007 [H]N(C(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1cccc(C#N)c1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -23.1787 | -0.811786 | 20 | 3 | Pose |
| Z26548007 [H]N(C(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1cccc(C#N)c1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -24.3058 | -0.815569 | 20 | 1 | Pose |
| Z26548007 [H]N(C(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1cccc(C#N)c1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -25.7642 | -0.833854 | 17 | 2 | Pose |
| Z26548007 [H]N(C(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1cccc(C#N)c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -30.8386 | -1.03103 | 15 | 2 | Pose |
| Z26548007 [H]N(C(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1cccc(C#N)c1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -20.3581 | -0.678561 | 14 | 1 | Pose |
| Z26548007 [H]N(C(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1cccc(C#N)c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -27.6653 | -0.884852 | 18 | 1 | Pose |
| Z26548007 [H]N(C(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1cccc(C#N)c1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.132 | -0.662632 | 14 | 3 | Pose |
| Z26548007 [H]N(C(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1cccc(C#N)c1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -31.6975 | -1.07349 | 22 | 4 | Pose |