R-group Decomposition Functions

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R-group decomposition is a special kind of substructure search that aims at finding a central structure - scaffold - and identify its ligands at certain attachment positions. The query molecule consists of the scaffold and ligand attachment points represented by R-groups. These R-groups are simple R-group atoms without R-group definitions in most cases.

 

JCRGroupDecompositionQueryStructure - Constructs the query structure with R-group symbols.

Function argument:

 

JCRGroupDecompositionLigandStructure - Constructs ligand structures.

Function arguments:

 

JCRGroupDecompositionRStructure - Constructs R structures.

Function arguments:

 

JCRGroupDecompositionTargetStructure - Constructs target structures by displaying query and ligand structures with different colours, corresponding to R groups in query structure.

Function arguments:

 

Example:

 

B1=JCRGroupDecompositionQueryStructure(A1)

C1=JCRGroupDecompositionRStructure($A$1;1)

D1=JCRGroupDecompositionRStructure($A$1;2)

E1=JCRGroupDecompositionRStructure($A$1;3)

B2=JCRGroupDecompositionTargetStructure(A2;$A$1)

C2=JCRGroupDecompositionLigandStructure($A2;$A$1;1)

D2=JCRGroupDecompositionLigandStructure($A2;$A$1;2)

E2=JCRGroupDecompositionLigandStructure($A2;$A$1;3)

B3=JCRGroupDecompositionTargetStructure(A3;$A$1)

C3=JCRGroupDecompositionLigandStructure($A3;$A$1;1)

D3=JCRGroupDecompositionLigandStructure($A3;$A$1;2)

E3=JCRGroupDecompositionLigandStructure($A3;$A$1;3)

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