Proposal of the revised sequence rule of P-94.2 of the IUPAC Rules for Nomenclature of Organic Chemistry for informatics

摘要

Informatics has been applied to the design of organic molecules. There is an increased need for methods to compare conformations of maximal common substructures (MCSs) other than superimposition. To search the 3D fragments of organic molecules, the four-atom selections for dihedral angle determination must correspond with each other. Rule P-94.2 of the International Union of Pure and Applied Chemistry (IUPAC) rules for Nomenclature of Organic Chemistry makes use of the sequence rule (P-92). Rule P-94.2 can be applied to identical molecules, but has exceptions to compare conformations between MCSs of different molecules.