2 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 | T03 | T09 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
|
Z1820095916
[H]N(Cc1cccs1)C(=O)C1CCN(c2n(Cc3cc(C)ccc3C)c3ccccc3[n+]2[H])CC1
|
0.864 | 0.814 | 6 | 0.84 | 0.86 | 0.79 | 0.82 | 0.79 | 0.76 | |
|
Z1820095916
[H]N(Cc1cccs1)C(=O)C1CCN(c2nc3ccccc3n2Cc2cc(C)ccc2C)CC1
|
0.812 | 0.812 | 1 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1820095916 [H]N(Cc1cccs1)C(=O)C1CCN(c2n(Cc3cc(C)ccc3C)c3ccccc3[n+]2[H])CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -26.0159 | -0.781742 | 18 | 2 | Pose |
| Z1820095916 [H]N(Cc1cccs1)C(=O)C1CCN(c2n(Cc3cc(C)ccc3C)c3ccccc3[n+]2[H])CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -26.7758 | -0.831354 | 19 | 1 | Pose |
| Z1820095916 [H]N(Cc1cccs1)C(=O)C1CCN(c2n(Cc3cc(C)ccc3C)c3ccccc3[n+]2[H])CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -23.4958 | -0.775974 | 16 | 2 | Pose |
| Z1820095916 [H]N(Cc1cccs1)C(=O)C1CCN(c2nc3ccccc3n2Cc2cc(C)ccc2C)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -41.0405 | -0.590584 | 13 | 2 | Pose |
| Z1820095916 [H]N(Cc1cccs1)C(=O)C1CCN(c2n(Cc3cc(C)ccc3C)c3ccccc3[n+]2[H])CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -25.9677 | -0.807099 | 15 | 2 | Pose |
| Z1820095916 [H]N(Cc1cccs1)C(=O)C1CCN(c2n(Cc3cc(C)ccc3C)c3ccccc3[n+]2[H])CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -26.0115 | -0.763956 | 14 | 1 | Pose |
| Z1820095916 [H]N(Cc1cccs1)C(=O)C1CCN(c2n(Cc3cc(C)ccc3C)c3ccccc3[n+]2[H])CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.9985 | -0.751494 | 11 | 3 | Pose |