HANDLING GENERICITY IN CHEMICAL STRUCTURES USING THE MARKUSH-DARC SOFTWARE

Markush Dare expresses the genericity which is present in patent chemi cal structures by the use of generic groups as well as infinite and cl osed set superatoms. New tools are offered to the user for performing more efficient searches: superatom translation attributes and variable positions of attachment may now be input in the structure query. Oper ation of these new functionalities is described within screen search-B it Screen and FRELs screen-and the exact atom-by-atom match. The contr ibution of superatoms to the Bit Screen content, the reduction of FREL s subgraph, and the effects of superatom translation on the backtracki ng mechanism of atom-by-atom search are discussed. Associated optimiza tions of the whole system were necessary to earn maximal efficiency fr om these strategic changes in the software.