| U.K.USAGE OF CHEMOMETRICS AND ARTIFICIAL INTELLIGENCE IN QSAR ANALYSIS |
| |
| 作者姓名： | V.S.ROSE R.M.HYDE |
| |
| 作者单位： | V.S.ROSE R.M.HYDE Department of Physical Sciences，Wellcome Research Laboratories，South Eden Park Road，Beckenham，Kent BR3 3BS，U.K.H.J.H.MACFIE AFRC Institute of Food Research，Reading Laboratory，Shinfield，Reading RG2 9AT，U.K. |
| |
| 摘 要： | A survey of members of the U.K.QSAR Discussion Group has been made to determine the extent ofuse and development of chemometric and artificial intelligence(AI)methods in the analysis ofmultivariate quantitative structure-activity relationship(QSAR)data in the U.K.Chemometric methodswere found to be well established in both industrial and educational establishments and there wassignificant method development occurring.AI methods were not employed to any great extent and thegeneral level of interest in these techniques was low compared to chemometric methods.A requirementfor more education in multivariate statistical methods and regression methods was indicated.A need fora user-friendly,comprehensive,commercially available multivariate statistical package containingmultivariate stability testing and regression diagnostic methods was identified.
|
U.K.USAGE OF CHEMOMETRICS AND ARTIFICIAL INTELLIGENCE IN QSAR ANALYSIS |
| |
| V.S.ROSE R.M.HYDE.U.K.USAGE OF CHEMOMETRICS AND ARTIFICIAL INTELLIGENCE IN QSAR ANALYSIS[J].Journal of Geographical Sciences,1990(5). |
| |
| Authors: | VSROSE RMHYDE |
| |
| Institution: | V.S.ROSE R.M.HYDE Department of Physical Sciences,Wellcome Research Laboratories,South Eden Park Roa,Beckenham,Kent BR BS,U.K.H.J.H.MACFIE AFRC Institute of Food Research,Reading Laboratory,Shinfiel,Reading RG AT,U.K. |
| |
| 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. |
| |
| Keywords: | Pattern recognition U K chemometrics usage Quantitative structure-activity relationships Artificial intelligence |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《地理学报(英文版)》浏览原始摘要信息 |
| 点击此处可从《地理学报(英文版)》下载免费的PDF全文 |
