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Computer-aided Chemical Structure-handling techniques in Structure-Activity Relationship Systems

Structure-property correlation uses the occurrence of specific structural features within chemical molecules in statistical analyses. The features are correlated with physicochemical properties or biological activities. Quantitative structure-activity relationships (QSAR) have been predominantly applied to the design of drugs (see Ariens, 1971) and to the understanding of drug disposition (Lien,1981). Recently, considerable effort has been applied to the identificationof chemicals with potential anticancer properties (Nasr et al., 1984). The application of QSAR to the design of less toxic molecules has been recently reviewed by Hansch (1985).