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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2 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 T06T07T13T22
Z56835260 0.865 0.825 2 0.86 0.78
Z56835260 0.820 0.812 2 0.81 0.82

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
Z56835260 T13
native IFP available
 T13
selection_import_t13
 0.865 1.000 0.613 native_similarity final_rank_score -24.9038 -1.18238 16 9 Pose
Z56835260 T07
native IFP available
 T07
selection_import_t07
 0.820 1.000 0.485 native_similarity final_rank_score -26.4619 -1.20406 18 2 Pose
Z56835260 T06
native IFP available
 T06
selection_import_t06
 0.805 1.000 0.443 native_similarity final_rank_score -19.8673 -0.919501 16 1 Pose
Z56835260 T22
native IFP available
 T22
selection_import_t22
 0.785 1.000 0.386 native_similarity final_rank_score -27.6692 -1.31773 20 4 Pose