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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4 compounds in matrix 10 best compound-target hits listed 10 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 T02T03T05T09T11T13T14T17T20T22
Z44856623 0.929 0.874 5 0.83 0.85 0.85 0.93 0.91
Z44856623 0.880 0.819 3 0.80 0.88 0.77
Z44856623 0.859 0.859 1 0.86
Z44856623 0.750 0.750 1 0.75

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
Z44856623 T20
native IFP available
 T20
selection_import_t20
 0.929 1.000 0.796 native_similarity final_rank_score -20.5229 -0.598425 11 7 Pose
Z44856623 T22
native IFP available
 T22
selection_import_t22
 0.905 1.000 0.730 native_similarity final_rank_score -33.6865 -1.0971 25 11 Pose
Z44856623 T13
native IFP available
 T13
selection_import_t13
 0.880 1.000 0.658 native_similarity final_rank_score -23.6809 -0.918857 20 11 Pose
Z44856623 T11
native IFP available
 T11
selection_import_t11
 0.859 1.000 0.597 native_similarity final_rank_score -23.3464 -0.768757 20 3 Pose
Z44856623 T05
native IFP available
 T05
selection_import_t05
 0.854 1.000 0.584 native_similarity final_rank_score -29.6422 -0.891537 17 8 Pose
Z44856623 T03
native IFP available
 T03
selection_import_t03
 0.852 1.000 0.578 native_similarity final_rank_score -28.6113 -0.861158 19 3 Pose
Z44856623 T02
native IFP available
 T02
selection_import_t02
 0.832 1.000 0.519 native_similarity final_rank_score -27.5151 -0.829612 17 1 Pose
Z44856623 T09
native IFP available
 T09
selection_import_t09
 0.802 1.000 0.433 native_similarity final_rank_score -27.4867 -0.862578 17 2 Pose
Z44856623 T14
native IFP available
 T14
selection_import_t14
 0.774 1.000 0.353 native_similarity final_rank_score -16.6151 -0.709759 17 5 Pose
Z44856623 T17
native IFP available
 T17
selection_import_t17
 0.750 1.000 0.287 native_similarity final_rank_score -21.4299 -0.71285 20 4 Pose