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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3 compounds in matrix 4 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 T02T03T17T19
TC228 0.855 0.855 1 0.86
TC228 0.826 0.824 2 0.83 0.82
TC228 0.789 0.789 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
TC228 T02
native IFP available
 T02
selection_import_t02
 0.855 1.000 0.586 native_similarity final_rank_score -25.7654 -0.586001 20 7 Pose
TC228 T03
native IFP available
 T03
selection_import_t03
 0.826 1.000 0.503 native_similarity final_rank_score -28.542 -0.610525 18 5 Pose
TC228 T19
native IFP available
 T19
selection_import_t19
 0.821 1.000 0.488 native_similarity final_rank_score -25.6871 -0.675678 15 12 Pose
TC228 T17
native IFP available
 T17
selection_import_t17
 0.789 1.000 0.398 native_similarity final_rank_score -20.6562 -0.520391 25 8 Pose