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 5 best compound-target hits listed 5 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 T01T02T14T18T22
TC72
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C#CCc1ccccc1
 0.922 0.831 3 0.78 0.80 0.92
TC72
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C#CCc1ccccc1
 0.834 0.834 2 0.83 0.83

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
TC72
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C#CCc1ccccc1
 T22
native IFP available
 T22
selection_import_t22
 0.922 1.000 0.776 native_similarity final_rank_score -32.9431 -0.89355 20 10 Pose
TC72
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C#CCc1ccccc1
 T01
native IFP available
 T01
selection_import_t01
 0.834 1.000 0.526 native_similarity final_rank_score -30.7451 -0.810289 22 9 Pose
TC72
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C#CCc1ccccc1
 T02
native IFP available
 T02
selection_import_t02
 0.834 1.000 0.526 native_similarity final_rank_score -30.9085 -0.815064 22 9 Pose
TC72
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C#CCc1ccccc1
 T18
native IFP available
 T18
selection_import_t18
 0.797 1.000 0.419 native_similarity final_rank_score -21.872 -0.605588 13 4 Pose
TC72
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C#CCc1ccccc1
 T14
native IFP available
 T14
selection_import_t14
 0.776 1.000 0.359 native_similarity final_rank_score -23.2693 -0.666409 16 8 Pose