Computer-encodable structure classes

This parametric approach to spectral simulation was developed and utilized by Grant and Paul and Lindeman and Adams in their studies of linear and branched alkanes. These initial studies involved the calculation of simple topological parameters to be used as descriptions of the local structural environments of carbon atoms. This approach has been implemented more extensively and effectively with an interactive computer system that handles the calculation and manipulation of large numbers of structural descriptors. Topological, geometric, and electronic representations of local atomic environments can be encoded as descriptors. This computational methodology has been successfully applied to several structural classes of compounds cydo-hexanols and decanols, steroids, cyclopentanes and cyclopentanols, nor-bornanols, decalones, and carbohydrates. ... 

Computational models relating molecular structure and/or properties to biological activity are required for the design of both target-focused and target class combinatorial libraries based on known active ligands. These models are developed from descriptors, which encode information about molecular properties... 

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