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 11 best compound-target hits listed 11 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 T01T03T07T08T09T10T12T14T17T18T21
TC483 0.934 0.883 4 0.83 0.87 0.93 0.89
TC483 0.878 0.841 2 0.88 0.80
TC483 0.868 0.799 2 0.87 0.73
TC483 0.861 0.832 3 0.85 0.79 0.86

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
TC483 T10
native IFP available
 T10
selection_import_t10
 0.934 1.000 0.812 native_similarity final_rank_score -18.6148 -0.663494 19 16 Pose
TC483 T21
native IFP available
 T21
selection_import_t21
 0.891 1.000 0.690 native_similarity final_rank_score -20.8061 -0.620236 19 9 Pose
TC483 T17
native IFP available
 T17
selection_import_t17
 0.878 1.000 0.652 native_similarity final_rank_score -21.9448 -0.56884 17 6 Pose
TC483 T07
native IFP available
 T07
selection_import_t07
 0.870 1.000 0.630 native_similarity final_rank_score -19.4295 -0.738794 18 4 Pose
TC483 T03
native IFP available
 T03
selection_import_t03
 0.868 1.000 0.624 native_similarity final_rank_score -23.8103 -0.712004 19 4 Pose
TC483 T12
native IFP available
 T12
selection_import_t12
 0.861 1.000 0.604 native_similarity final_rank_score -24.2765 -0.741775 17 10 Pose
TC483 T08
native IFP available
 T08
selection_import_t08
 0.847 1.000 0.562 native_similarity final_rank_score -25.6506 -0.780171 16 6 Pose
TC483 T01
native IFP available
 T01
selection_import_t01
 0.834 1.000 0.526 native_similarity final_rank_score -21.6716 -0.641307 20 5 Pose
TC483 T18
native IFP available
 T18
selection_import_t18
 0.804 1.000 0.441 native_similarity final_rank_score -25.23 -0.560892 16 3 Pose
TC483 T09
native IFP available
 T09
selection_import_t09
 0.787 1.000 0.393 native_similarity final_rank_score -17.8777 -0.64753 19 5 Pose
TC483 T14
native IFP available
 T14
selection_import_t14
 0.730 1.000 0.230 native_similarity final_rank_score -15.7074 -0.576523 12 12 Pose