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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12 compounds in matrix 14 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 T01T03T15T16T22
OSA_Lib_9 0.843 0.843 1 0.84
OSA_Lib_97 0.828 0.828 1 0.83
OSA_Lib_98 0.827 0.827 1 0.83
OSA_Lib_96 0.823 0.823 1 0.82
OSA_Lib_92 0.819 0.819 1 0.82
OSA_Lib_96 0.819 0.819 1 0.82
OSA_Lib_99 0.818 0.807 2 0.80 0.82
OSA_Lib_93 0.816 0.816 1 0.82
OSA_Lib_90 0.813 0.789 2 0.81 0.77
OSA_Lib_9 0.803 0.803 1 0.80
OSA_Lib_93 0.797 0.797 1 0.80
OSA_Lib_91 0.792 0.792 1 0.79

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
OSA_Lib_9 T03
native IFP available
 T03
selection_import_t03
 0.843 1.000 0.551 native_similarity final_rank_score -21.976 -0.931777 20 1 Pose
OSA_Lib_97 T22
native IFP available
 T22
selection_import_t22
 0.828 1.000 0.509 native_similarity final_rank_score -23.4 -0.895364 21 7 Pose
OSA_Lib_98 T22
native IFP available
 T22
selection_import_t22
 0.827 1.000 0.505 native_similarity final_rank_score -17.1279 -0.900529 24 6 Pose
OSA_Lib_96 T01
native IFP available
 T01
selection_import_t01
 0.823 1.000 0.495 native_similarity final_rank_score -15.7185 -0.806457 19 2 Pose
OSA_Lib_92 T22
native IFP available
 T22
selection_import_t22
 0.819 1.000 0.484 native_similarity final_rank_score -23.1099 -1.02388 22 7 Pose
OSA_Lib_96 T22
native IFP available
 T22
selection_import_t22
 0.819 1.000 0.484 native_similarity final_rank_score -20.2878 -0.935879 22 6 Pose
OSA_Lib_99 T22
native IFP available
 T22
selection_import_t22
 0.818 1.000 0.481 native_similarity final_rank_score -23.2607 -0.907912 20 7 Pose
OSA_Lib_93 T01
native IFP available
 T01
selection_import_t01
 0.816 1.000 0.475 native_similarity final_rank_score -14.7035 -0.737293 19 2 Pose
OSA_Lib_90 T15
native IFP available
 T15
selection_import_t15
 0.813 1.000 0.466 native_similarity final_rank_score -21.7647 -0.973318 14 4 Pose
OSA_Lib_9 T16
native IFP available
 T16
selection_import_t16
 0.803 1.000 0.437 native_similarity final_rank_score -24.4507 -0.815463 14 3 Pose
OSA_Lib_93 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.421 native_similarity final_rank_score -18.7127 -0.699805 18 1 Pose
OSA_Lib_99 T16
native IFP available
 T16
selection_import_t16
 0.795 1.000 0.414 native_similarity final_rank_score -20.7995 -0.676736 16 2 Pose
OSA_Lib_91 T22
native IFP available
 T22
selection_import_t22
 0.792 1.000 0.405 native_similarity final_rank_score -24.0656 -0.908082 18 6 Pose
OSA_Lib_90 T16
native IFP available
 T16
selection_import_t16
 0.766 1.000 0.331 native_similarity final_rank_score -23.2526 -0.954734 13 4 Pose