3 compounds in matrix
4 best compound-target hits listed
4 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 | T20 | T21 |
|---|---|---|---|---|---|---|---|
|
TC436
[H]Oc1cccc(/C=C/[C@H]2C[C@@]23CC[C@H]2[C@@H]4CC=C5C[C@@H](O[H])CC[C@]5(C)[C@H]4CC[C@@]23C)c1
|
0.918 | 0.865 | 2 | 0.81 | 0.92 | ||
|
TC436
[H]Oc1cccc(/C=C/[C@H]2C[C@@]23CC[C@@H]2[C@H]4CC=C5C[C@@H](O[H])CC[C@]5(C)[C@@H]4CC[C@@]23C)c1
|
0.856 | 0.856 | 1 | 0.86 | |||
|
TC436
[H]Oc1cccc(/C=C/[C@H]2C[C@@]23CC[C@H]2[C@H]4CC=C5C[C@@H](O[H])CC[C@]5(C)[C@@H]4CC[C@@]23C)c1
|
0.769 | 0.769 | 1 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC436 [H]Oc1cccc(/C=C/[C@H]2C[C@@]23CC[C@H]2[C@@H]4CC=C5C[C@@H](O[H])CC[C@]5(C)[C@H]4CC[C@@]23C)c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -24.2516 | -0.777215 | 16 | 5 | Pose |
| TC436 [H]Oc1cccc(/C=C/[C@H]2C[C@@]23CC[C@@H]2[C@H]4CC=C5C[C@@H](O[H])CC[C@]5(C)[C@@H]4CC[C@@]23C)c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -23.5272 | -0.802688 | 18 | 7 | Pose |
| TC436 [H]Oc1cccc(/C=C/[C@H]2C[C@@]23CC[C@H]2[C@@H]4CC=C5C[C@@H](O[H])CC[C@]5(C)[C@H]4CC[C@@]23C)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -21.972 | -0.630809 | 13 | 5 | Pose |
| TC436 [H]Oc1cccc(/C=C/[C@H]2C[C@@]23CC[C@H]2[C@H]4CC=C5C[C@@H](O[H])CC[C@]5(C)[C@@H]4CC[C@@]23C)c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -26.867 | -0.890913 | 19 | 6 | Pose |