1 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 | T01 | T04 | T06 | T08 | T19 |
|---|---|---|---|---|---|---|---|---|
|
OHD_TB2020_31
[H]n1c(Cn2cc(Cc3ccc(Cl)cc3Cl)n(CC(F)F)c2=O)nc2ccc(Cl)nc21
|
0.834 | 0.806 | 5 | 0.83 | 0.83 | 0.81 | 0.83 | 0.73 |
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_TB2020_31 [H]n1c(Cn2cc(Cc3ccc(Cl)cc3Cl)n(CC(F)F)c2=O)nc2ccc(Cl)nc21 |
T08 native IFP available |
T08 selection_import_t08 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -30.7978 | -1.08277 | 18 | 4 | Pose |
| OHD_TB2020_31 [H]n1c(Cn2cc(Cc3ccc(Cl)cc3Cl)n(CC(F)F)c2=O)nc2ccc(Cl)nc21 |
T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -25.6643 | -0.895713 | 17 | 3 | Pose |
| OHD_TB2020_31 [H]n1c(Cn2cc(Cc3ccc(Cl)cc3Cl)n(CC(F)F)c2=O)nc2ccc(Cl)nc21 |
T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -28.3004 | -0.940002 | 12 | 1 | Pose |
| OHD_TB2020_31 [H]n1c(Cn2cc(Cc3ccc(Cl)cc3Cl)n(CC(F)F)c2=O)nc2ccc(Cl)nc21 |
T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -26.2863 | -0.921707 | 16 | 0 | Pose |
| OHD_TB2020_31 [H]n1c(Cn2cc(Cc3ccc(Cl)cc3Cl)n(CC(F)F)c2=O)nc2ccc(Cl)nc21 |
T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -29.2147 | -1.04312 | 22 | 4 | Pose |