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R-Group Analysis

R-Group Analysis is a common function in chemistry. Typically, it involves R-group decomposition, followed by the visual analysis of the obtained R-groups. Grok's chemically-aware Trellis Plot is a natural fit for such an analysis.

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.

Chem | R-Group Analysis... guides users through the steps of specifying the common core (scaffold) for the specified molecular column, executing R-group decomposition, and visually analyzing the results in the Trellis Plot.

Specifying common core

There are two ways to specify a scaffold:

  1. Draw it manually in the sketcher
  2. Click on 'MCS' to automatically identify Most Common Substructure

Visual analysis of R-group decomposition

Related functions:

  • #{x.ChemFindMCS}
  • #{x.ChemMurckoScaffolds}
  • #{x.ChemGetRGroups}

See also: