Generation of Chemical Structures on the Basis of QSAR Models of Molecular Field Topology Analysis

摘要

The methodology of quantitative structure-activity relationship(QSAR)analysis is currently widely used in the search for chemical compounds with a specified biological activity [1].Molecular field topology analysis(MFTA)[2] has proved to be a rather efficient approach to constructing structure-activity relationship models and designing new potentially active structures.The MFTA model is based on a molecular supergraph(Fig.1a)-a simple undirected unlabeled graph such that the molecular graph of any structure from the training set is a subgraph of this supergraph.