2 compounds in matrix
2 best compound-target hits listed
2 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 | T15 | T17 |
|---|---|---|---|---|---|
|
OHD_Babesia_18
[H]O[C@H]1[C@@H](OC)C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3/C(C)=C/C[C@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H]([C@@H](C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O[H])[C@@H]5OC/C(=C\C=C\[C@H]3C)[C@]45O[H])C[C@@H]2OC)O[C@@H]1C
|
0.891 | 0.891 | 1 | 0.89 | |
|
OHD_Babesia_18
[H]O[C@H]1[C@@H](OC)C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3/C(C)=C/C[C@H]4C[C@@H](C[C@]5(CC[C@@H](C)[C@@H]([C@H](C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O[H])[C@@H]5OC/C(=C\C=C\[C@@H]3C)[C@]45O[H])C[C@@H]2OC)O[C@@H]1C
|
0.823 | 0.823 | 1 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_18 [H]O[C@H]1[C@@H](OC)C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3/C(C)=C/C[C@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H]([C@@H](C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O[H])[C@@H]5OC/C(=C\C=C\[C@H]3C)[C@]45O[H])C[C@@H]2OC)O[C@@H]1C |
T17 native IFP available |
T17 selection_import_t17 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -17.08 | -0.427018 | 27 | 8 | Pose |
| OHD_Babesia_18 [H]O[C@H]1[C@@H](OC)C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3/C(C)=C/C[C@H]4C[C@@H](C[C@]5(CC[C@@H](C)[C@@H]([C@H](C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O[H])[C@@H]5OC/C(=C\C=C\[C@@H]3C)[C@]45O[H])C[C@@H]2OC)O[C@@H]1C |
T15 native IFP available |
T15 selection_import_t15 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -15.4511 | -0.386833 | 21 | 6 | Pose |