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 fairmolExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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13 compounds in matrix 17 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 T03T15T16T18
OSA_Lib_17 0.831 0.812 2 0.79 0.83
OSA_Lib_178 0.816 0.816 1 0.82
OSA_Lib_170 0.807 0.807 1 0.81
OSA_Lib_289 0.807 0.807 1 0.81
OSA_Lib_170 0.807 0.792 2 0.78 0.81
OSA_Lib_17 0.803 0.803 1 0.80
OSA_Lib_174 0.803 0.798 2 0.79 0.80
OSA_Lib_176 0.803 0.798 2 0.79 0.80
OSA_Lib_178 0.797 0.797 1 0.80
OSA_Lib_179 0.786 0.786 1 0.79
OSA_Lib_171 0.777 0.777 1 0.78
OSA_Lib_178 0.776 0.776 1 0.78
OSA_Lib_179 0.776 0.776 1 0.78

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_17 T18
native IFP available
 T18
selection_import_t18
 0.831 1.000 0.516 native_similarity final_rank_score -19.8224 -0.662118 11 2 Pose
OSA_Lib_178 T03
native IFP available
 T03
selection_import_t03
 0.816 1.000 0.475 native_similarity final_rank_score -24.0202 -0.745003 19 1 Pose
OSA_Lib_289 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -22.9267 -0.854533 13 2 Pose
OSA_Lib_170 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -23.0107 -0.870254 13 2 Pose
OSA_Lib_170 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -23.095 -0.868363 13 2 Pose
OSA_Lib_174 T16
native IFP available
 T16
selection_import_t16
 0.803 1.000 0.437 native_similarity final_rank_score -22.7235 -0.853348 14 2 Pose
OSA_Lib_176 T16
native IFP available
 T16
selection_import_t16
 0.803 1.000 0.437 native_similarity final_rank_score -22.4296 -0.841668 14 2 Pose
OSA_Lib_17 T16
native IFP available
 T16
selection_import_t16
 0.803 1.000 0.437 native_similarity final_rank_score -19.3641 -0.80424 14 4 Pose
OSA_Lib_178 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.421 native_similarity final_rank_score -21.3161 -0.707712 18 1 Pose
OSA_Lib_174 T15
native IFP available
 T15
selection_import_t15
 0.793 1.000 0.408 native_similarity final_rank_score -23.9555 -0.891847 14 2 Pose
OSA_Lib_176 T15
native IFP available
 T15
selection_import_t15
 0.793 1.000 0.408 native_similarity final_rank_score -23.6964 -0.868585 14 2 Pose
OSA_Lib_17 T15
native IFP available
 T15
selection_import_t15
 0.793 1.000 0.408 native_similarity final_rank_score -23.7405 -0.829565 14 4 Pose
OSA_Lib_179 T15
native IFP available
 T15
selection_import_t15
 0.786 1.000 0.388 native_similarity final_rank_score -20.9906 -0.689311 16 3 Pose
OSA_Lib_171 T15
native IFP available
 T15
selection_import_t15
 0.777 1.000 0.362 native_similarity final_rank_score -22.9471 -0.920007 13 2 Pose
OSA_Lib_170 T15
native IFP available
 T15
selection_import_t15
 0.777 1.000 0.362 native_similarity final_rank_score -24.3798 -0.927286 13 2 Pose
OSA_Lib_179 T16
native IFP available
 T16
selection_import_t16
 0.776 1.000 0.360 native_similarity final_rank_score -22.9653 -0.690516 16 3 Pose
OSA_Lib_178 T16
native IFP available
 T16
selection_import_t16
 0.776 1.000 0.360 native_similarity final_rank_score -21.3562 -0.657173 16 2 Pose