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
Reset
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 T02T10T16T17
MK27 0.957 0.852 3 0.96 0.75 0.85
MK27 0.903 0.903 1 0.90

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
MK27 T10
native IFP available
 T10
selection_import_t10
 0.957 1.000 0.878 native_similarity final_rank_score -14.4168 -0.687821 18 13 Pose
MK27 T02
native IFP available
 T02
selection_import_t02
 0.903 1.000 0.722 native_similarity final_rank_score -21.8309 -0.715633 21 3 Pose
MK27 T17
native IFP available
 T17
selection_import_t17
 0.846 1.000 0.561 native_similarity final_rank_score -19.3613 -0.628274 17 4 Pose
MK27 T16
native IFP available
 T16
selection_import_t16
 0.754 1.000 0.297 native_similarity final_rank_score -21.9374 -0.674099 18 4 Pose