U. K. usage of chemometrics and artificial intelligence in QSAR analysis

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Abstract
A survey of members of the U.K. QSAR Discussion Group has been made to determine the extent of use and development of chemometric and artificial intelligence (AI) methods in the analysis of multivariate quantitative structure–activity relationship (QSAR) data in the U.K. Chemometric methods were found to be well established in both industrial and educational establishments and there was significant method development occurring. AI methods were not employed to any great extent and the general level of interest in these techniques was low compared to chemometric methods. A requirement for more education in multivariate statistical methods and regression methods was indicated. A need for a user‐friendly, comprehensive, commercially available multivariate statistical package containing multivariate stability testing and regression diagnostic methods was identified.

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