5 compounds in matrix
6 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 | T06 | T07 | T14 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|
|
KB_chagas_158
[H][N@@+]1(Cc2ccc(OC)cc2)CCCC[C@@H]1c1nc(-c2cccnc2)no1
|
0.862 | 0.862 | 1 | 0.86 | ||||
|
KB_chagas_157
[H]n1c(=O)n(C2CCN(C(=O)C3(C(=O)N4CCc5ccccc5CC4)CC3)CC2)c2cccnc21
|
0.853 | 0.816 | 2 | 0.85 | 0.78 | |||
|
KB_chagas_15
[H][n+]1cc2cc(C)nc([C@@H]3CCCCN3C(=O)c3cccs3)n2c1
|
0.821 | 0.821 | 1 | 0.82 | ||||
|
KB_chagas_152
[H]N(C(=O)/C=C/c1ccc(Cl)cc1)[C@@H](C)Cn1cc[n+]([H])c1
|
0.813 | 0.813 | 1 | 0.81 | ||||
|
KB_chagas_155
[H]N(C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
|
0.714 | 0.714 | 1 | 0.71 |
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_chagas_158 [H][N@@+]1(Cc2ccc(OC)cc2)CCCC[C@@H]1c1nc(-c2cccnc2)no1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -20.2073 | -0.889492 | 18 | 2 | Pose |
| KB_chagas_157 [H]n1c(=O)n(C2CCN(C(=O)C3(C(=O)N4CCc5ccccc5CC4)CC3)CC2)c2cccnc21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.853 | 1.000 | 0.581 | native_similarity | final_rank_score | -32.0777 | -0.883543 | 15 | 3 | Pose |
| KB_chagas_15 [H][n+]1cc2cc(C)nc([C@@H]3CCCCN3C(=O)c3cccs3)n2c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -27.6263 | -1.18265 | 13 | 2 | Pose |
| KB_chagas_152 [H]N(C(=O)/C=C/c1ccc(Cl)cc1)[C@@H](C)Cn1cc[n+]([H])c1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -14.4504 | -0.680723 | 10 | 1 | Pose |
| KB_chagas_157 [H]n1c(=O)n(C2CCN(C(=O)C3(C(=O)N4CCc5ccccc5CC4)CC3)CC2)c2cccnc21 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -28.7847 | -0.744353 | 15 | 6 | Pose |
| KB_chagas_155 [H]N(C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.714 | 1.000 | 0.184 | native_similarity | final_rank_score | -28.6318 | -0.876206 | 25 | 7 | Pose |