Characterization of chemical structures

Emilio Benfenati, Mosè Casalegno, Jane Cotterill, Nick Price, Morena Spreafico, Andrey Toropov

Research output: Chapter in Book/Report/Conference proceedingChapter


It is fundamental to the development of any quantitative structure-activity relationship (QSAR) that the structures of the compounds be fully and accurately represented. It is most usual for the compounds in the chosen data set to be modeled on computers for which a range of molecular modeling and computational chemistry software is available. In order for this highly labor-intensive facet of a QSAR study to be successful, it clearly must result in a set of accurate chemical structures. The subsequent calculation of a range of molecular descriptors on which the QSAR will depend ideally will only be valid if the chemical structures are as close as possible to their actual characteristics in the aqueous phase and at ambient temperatures and pressures. Although it is not possible unambiguously to determine this by experiment, a combination of data from X-ray crystallography, NMR, and other spectroscopic techniques can give good clues to the structural features of chemicals, with which to validate computer molecular models.

Original languageEnglish
Title of host publicationQuantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes
Number of pages27
ISBN (Print)9780444527103
Publication statusPublished - 2007

ASJC Scopus subject areas

  • Agricultural and Biological Sciences(all)


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