3 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 | T02 | T03 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_272
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCN3CC[N+]([H])(C)CC3)(C[C@H]2c2ccccc2)C1
|
0.843 | 0.843 | 1 | 0.84 | ||||
|
OSA_Lib_272
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)CCN3CC[N+]([H])(C)CC3)(C[C@@H]2c2ccccc2)C1
|
0.816 | 0.808 | 3 | 0.80 | 0.82 | 0.81 | ||
|
OSA_Lib_272
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CC[N+]3([H])CCN(C)CC3)(C[C@H]2c2ccccc2)C1
|
0.758 | 0.758 | 1 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_272 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCN3CC[N+]([H])(C)CC3)(C[C@H]2c2ccccc2)C1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.843 | 0.989 | 0.570 | native_similarity | final_rank_score | -24.2387 | -0.854036 | 20 | 1 | Pose |
| OSA_Lib_272 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)CCN3CC[N+]([H])(C)CC3)(C[C@@H]2c2ccccc2)C1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -24.3326 | -0.71063 | 19 | 1 | Pose |
| OSA_Lib_272 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)CCN3CC[N+]([H])(C)CC3)(C[C@@H]2c2ccccc2)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -18.2259 | -0.539069 | 14 | 0 | Pose |
| OSA_Lib_272 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)CCN3CC[N+]([H])(C)CC3)(C[C@@H]2c2ccccc2)C1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -24.5637 | -0.736307 | 17 | 1 | Pose |
| OSA_Lib_272 [H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)CC[N+]3([H])CCN(C)CC3)(C[C@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.758 | 0.996 | 0.315 | native_similarity | final_rank_score | -24.1421 | -0.733229 | 15 | 3 | Pose |