3 compounds in matrix
5 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 | T03 | T11 | T16 | T18 |
|---|---|---|---|---|---|---|---|
|
ulfkktlib_1655
[H]N(Cc1ccccn1)C(=O)c1cnc(-c2ccccc2)nc1[C@H]1CC(=O)N(c2ccccc2)C1
|
0.872 | 0.852 | 2 | 0.87 | 0.83 | ||
|
ulfkktlib_165
[H]N(CCc1cn([H])c2ccccc12)C(=O)[C@H](Cc1cn([H])c2ccccc12)[N+]([H])([H])CCCC
|
0.850 | 0.837 | 2 | 0.85 | 0.82 | ||
|
ulfkktlib_1652
[H]N(C(=O)c1cnc(-c2ccccc2)nc1[C@@H]1CC(=O)N(c2ccccc2)C1)C1CCCCC1
|
0.820 | 0.820 | 1 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_1655 [H]N(Cc1ccccn1)C(=O)c1cnc(-c2ccccc2)nc1[C@H]1CC(=O)N(c2ccccc2)C1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.872 | 1.000 | 0.636 | native_similarity | final_rank_score | -17.3697 | -0.646662 | 13 | 4 | Pose |
| ulfkktlib_165 [H]N(CCc1cn([H])c2ccccc12)C(=O)[C@H](Cc1cn([H])c2ccccc12)[N+]([H])([H])CCCC |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.850 | 1.000 | 0.573 | native_similarity | final_rank_score | -20.3852 | -0.809111 | 18 | 5 | Pose |
| ulfkktlib_1655 [H]N(Cc1ccccn1)C(=O)c1cnc(-c2ccccc2)nc1[C@H]1CC(=O)N(c2ccccc2)C1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -18.4771 | -0.524252 | 11 | 2 | Pose |
| ulfkktlib_165 [H]N(CCc1cn([H])c2ccccc12)C(=O)[C@H](Cc1cn([H])c2ccccc12)[N+]([H])([H])CCCC |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -14.4088 | -0.736052 | 19 | 4 | Pose |
| ulfkktlib_1652 [H]N(C(=O)c1cnc(-c2ccccc2)nc1[C@@H]1CC(=O)N(c2ccccc2)C1)C1CCCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -23.0451 | -0.682003 | 18 | 1 | Pose |