2 compounds in matrix
14 best compound-target hits listed
14 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 | T03 | T05 | T06 | T07 | T08 | T11 | T12 | T13 | T14 | T15 | T17 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z2940609369
[H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1
|
0.905 | 0.823 | 8 | 0.82 | 0.82 | 0.87 | 0.80 | 0.73 | 0.84 | 0.91 | 0.79 | ||||||
|
Z2940609369
[H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1
|
0.894 | 0.851 | 6 | 0.86 | 0.85 | 0.81 | 0.83 | 0.85 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.905 | 1.000 | 0.730 | native_similarity | final_rank_score | -28.6387 | -1.5798 | 15 | 9 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -26.7432 | -1.39502 | 14 | 8 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -27.6509 | -1.64823 | 17 | 6 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -25.7899 | -1.44428 | 16 | 9 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -22.077 | -1.18486 | 18 | 5 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -16.0254 | -0.945498 | 8 | 5 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -26.5144 | -1.42387 | 19 | 9 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -20.2891 | -1.20991 | 14 | 6 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.822 | 1.000 | 0.490 | native_similarity | final_rank_score | -22.3096 | -1.36094 | 15 | 6 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.821 | 1.000 | 0.487 | native_similarity | final_rank_score | -22.7449 | -1.39958 | 14 | 9 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -19.9662 | -1.20305 | 14 | 6 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -30.0302 | -1.68304 | 11 | 7 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -19.3209 | -1.12156 | 12 | 5 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.730 | 1.000 | 0.229 | native_similarity | final_rank_score | -20.9939 | -1.19422 | 14 | 8 | Pose |