3 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 | T05 | T08 | T09 | T11 | T16 |
|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_181
[H][N+]([H])(Cc1ccc(-c2cccs2)cc1)[C@H]1CC[N@+]([H])(CCn2c(=O)cnc3ccc(OC)nc32)CC1
|
0.900 | 0.861 | 2 | 0.82 | 0.90 | |||||
|
KB_Leish_181
[H]N(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1
|
0.869 | 0.819 | 2 | 0.87 | 0.77 | |||||
|
KB_Leish_181
[H][N+]([H])(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1
|
0.798 | 0.794 | 3 | 0.79 | 0.79 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_181 [H][N+]([H])(Cc1ccc(-c2cccs2)cc1)[C@H]1CC[N@+]([H])(CCn2c(=O)cnc3ccc(OC)nc32)CC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -28.7811 | -0.840424 | 14 | 4 | Pose |
| KB_Leish_181 [H]N(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1 |
T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -26.7706 | -0.850647 | 14 | 4 | Pose |
| KB_Leish_181 [H][N+]([H])(Cc1ccc(-c2cccs2)cc1)[C@H]1CC[N@+]([H])(CCn2c(=O)cnc3ccc(OC)nc32)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -28.064 | -0.851208 | 17 | 4 | Pose |
| KB_Leish_181 [H][N+]([H])(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -25.2875 | -0.80017 | 18 | 3 | Pose |
| KB_Leish_181 [H][N+]([H])(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1 |
T08 native IFP available |
T08 selection_import_t08 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -31.3888 | -0.939806 | 14 | 4 | Pose |
| KB_Leish_181 [H][N+]([H])(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -27.0626 | -0.806671 | 14 | 4 | Pose |
| KB_Leish_181 [H]N(Cc1ccc(-c2cccs2)cc1)C1CCN(CCn2c(=O)cnc3ccc(OC)nc32)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -19.9468 | -0.719235 | 19 | 4 | Pose |