1 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 | T08 | T15 |
|---|---|---|---|---|---|
|
TC359
[H][N+]([H])([H])Cc1nnc(Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)o1
|
0.840 | 0.814 | 2 | 0.84 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC359 [H][N+]([H])([H])Cc1nnc(Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)o1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -25.717 | -1.03007 | 16 | 4 | Pose |
| TC359 [H][N+]([H])([H])Cc1nnc(Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)o1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -16.6821 | -0.760544 | 15 | 3 | Pose |