GENERATION OF MOLECULAR GRAPHS FOR QSAR STUDIES - AN APPROACH BASED ON ACYCLIC FRAGMENT COMBINATIONSстатья
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Дата последнего поиска статьи во внешних источниках: 29 мая 2015 г.
Аннотация:A generating algorithm for substituted derivatives of a given structure is elaborated for the purpose of QSAR studies, and the complex substituents are, in turn, constructed from given sets of elementary fragments. Elementary as well as composite fragments are classified into terminal, linear, and branched ones; three types of combining operations are introduced for these fragments. The combining operations make it possible to correctly generate the complete sets of substituents with prescribed values of several numerical characteristics. A detailed description of the generating procedure is presented. The application of graph and permutation group theories shows that only automorphism groups of some elementary branched fragments are required for nonduplicate construction of all substituents. The related analytical enumeration problems are solved on the basis of Burnside's Lemma. Additional selection criteria and internal representations of fragments are also discussed. The WLN codes of fragments are actually used in computer implementation of the suggested algorithm.