1 compounds in matrix
7 best compound-target hits listed
7 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 | T02 | T04 | T05 | T06 | T11 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2020_34
[H]n1c(Cn2cc(Cc3ccc(OC)cc3Cl)n(CC)c2=O)nc2ccc(Cl)nc21
|
0.929 | 0.850 | 7 | 0.83 | 0.86 | 0.83 | 0.87 | 0.81 | 0.82 | 0.93 |
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_34 [H]n1c(Cn2cc(Cc3ccc(OC)cc3Cl)n(CC)c2=O)nc2ccc(Cl)nc21 |
T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -17.8124 | -0.646672 | 11 | 4 | Pose |
| OHD_TB2020_34 [H]n1c(Cn2cc(Cc3ccc(OC)cc3Cl)n(CC)c2=O)nc2ccc(Cl)nc21 |
T05 native IFP available |
T05 selection_import_t05 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -25.7021 | -0.9755 | 13 | 4 | Pose |
| OHD_TB2020_34 [H]n1c(Cn2cc(Cc3ccc(OC)cc3Cl)n(CC)c2=O)nc2ccc(Cl)nc21 |
T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -25.6003 | -0.892365 | 19 | 1 | Pose |
| OHD_TB2020_34 [H]n1c(Cn2cc(Cc3ccc(OC)cc3Cl)n(CC)c2=O)nc2ccc(Cl)nc21 |
T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -26.7167 | -0.940681 | 18 | 5 | Pose |
| OHD_TB2020_34 [H]n1c(Cn2cc(Cc3ccc(OC)cc3Cl)n(CC)c2=O)nc2ccc(Cl)nc21 |
T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -25.7194 | -0.947993 | 12 | 1 | Pose |
| OHD_TB2020_34 [H]n1c(Cn2cc(Cc3ccc(OC)cc3Cl)n(CC)c2=O)nc2ccc(Cl)nc21 |
T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.490 | native_similarity | final_rank_score | -24.2208 | -0.849387 | 20 | 7 | Pose |
| OHD_TB2020_34 [H]n1c(Cn2cc(Cc3ccc(OC)cc3Cl)n(CC)c2=O)nc2ccc(Cl)nc21 |
T06 native IFP available |
T06 selection_import_t06 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -25.0526 | -0.902347 | 16 | 1 | Pose |