1 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 | T05 | T10 | T20 | T21 |
|---|---|---|---|---|---|---|---|
|
OHD_TC1_171
[H]Oc1ccc(/C=N/N([H])C(=O)c2ccnc3ccccc23)c(O[H])c1
|
0.931 | 0.891 | 4 | 0.82 | 0.93 | 0.90 | 0.91 |
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_TC1_171 [H]Oc1ccc(/C=N/N([H])C(=O)c2ccnc3ccccc23)c(O[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.931 | 1.000 | 0.802 | native_similarity | final_rank_score | -26.423 | -1.32736 | 17 | 12 | Pose |
| OHD_TC1_171 [H]Oc1ccc(/C=N/N([H])C(=O)c2ccnc3ccccc23)c(O[H])c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.755 | native_similarity | final_rank_score | -21.3506 | -1.10683 | 15 | 7 | Pose |
| OHD_TC1_171 [H]Oc1ccc(/C=N/N([H])C(=O)c2ccnc3ccccc23)c(O[H])c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -17.819 | -0.849229 | 11 | 8 | Pose |
| OHD_TC1_171 [H]Oc1ccc(/C=N/N([H])C(=O)c2ccnc3ccccc23)c(O[H])c1 |
T05 native IFP available |
T05 selection_import_t05 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -25.7889 | -1.22085 | 13 | 9 | Pose |