FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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2 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 T01T06T08T11T14
Z28419783
[H]N(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc(-c2ccco2)c(-c2ccco2)s1
 0.850 0.830 3 0.81 0.83 0.85
Z28419783
O=C1C[C@@H](/C(O)=N/c2nc(-c3ccco3)c(-c3ccco3)s2)CN1c1ccc2c(c1)OCCO2
 0.844 0.843 2 0.84 0.84

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.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
Z28419783
[H]N(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc(-c2ccco2)c(-c2ccco2)s1
 T11
native IFP available
 T11
selection_import_t11
 0.850 1.000 0.571 native_similarity final_rank_score -25.4446 -0.748382 13 5 Pose
Z28419783
O=C1C[C@@H](/C(O)=N/c2nc(-c3ccco3)c(-c3ccco3)s2)CN1c1ccc2c(c1)OCCO2
 T06
native IFP available
 T06
selection_import_t06
 0.844 1.000 0.554 native_similarity final_rank_score -28.4211 -0.701805 19 3 Pose
Z28419783
O=C1C[C@@H](/C(O)=N/c2nc(-c3ccco3)c(-c3ccco3)s2)CN1c1ccc2c(c1)OCCO2
 T14
native IFP available
 T14
selection_import_t14
 0.843 1.000 0.551 native_similarity final_rank_score -28.2668 -0.648814 14 7 Pose
Z28419783
[H]N(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc(-c2ccco2)c(-c2ccco2)s1
 T08
native IFP available
 T08
selection_import_t08
 0.828 1.000 0.507 native_similarity final_rank_score -33.1789 -0.973113 20 6 Pose
Z28419783
[H]N(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc(-c2ccco2)c(-c2ccco2)s1
 T01
native IFP available
 T01
selection_import_t01
 0.812 1.000 0.464 native_similarity final_rank_score -30.149 -0.835739 18 4 Pose