The Use of Cluster Significance Analysis to Identify Asymmetric QSAR Data Sets in Toxicology. An Example With Eye Irritation Data

References

• Rose , V. S. , Wood , J. and MacFie , H. J.H. 1991 . Single class discrimination using principal component analysis (SCD-PCA) . Quant. Struct.-Act. Relat. , 10 : 359 – 368 .
   Google Scholar
• McFarland , J. W. and Gans , D. J. 1986 . On the significance of clusters in the graphical display of structure-activity data . J. Med. Chem. , 29 : 505 – 514 .
   PubMed Web of Science ®Google Scholar
• McFarland , J. W. and Gans , D. J. 1987 . Cluster significance analysis and contrasted with three other quantitative structure-activity relationship methods . J. Med. Chem. , 30 : 46 – 49 .
   PubMed Web of Science ®Google Scholar
• McFarland , J. W. and Gans , D. J. 1990 . “ Linear discriminant analysis and cluster significance analysis ” . In Comprehensive Medical Chemistry. Volume 4. Quantitative Drug Design , Edited by: Ramsden , C. A. 667 – 689 . Oxford : Pergammon .
   Google Scholar
• McFarland , J. W. and Gans , D. J. 1990 . Cluster significance analysis: A new QSAR tool for asymmetric data sets . Drug Inform. J. , 24 : 705 – 711 .
   Google Scholar
• McFarland , J. W. and Gans , D. J. 1994 . On identifying likely determinants of biological activity in high dimensional QSAR problems . Quant. Struct.-Act. Relat. , 13 : 11 – 17 .
   Google Scholar
• Cronin , M. and Dearden , J. C. 1995 . QSAR in Toxicology. 4. Prediction of non-lethal mammalian toxicological endpoints, and expert systems for toxicity prediction . Quant. Struct.-Act. Relat. , 14 : 518 – 523 .
   Google Scholar
• Cronin , M. T.D. , Basketter , D. A. and York , M. 1994 . A quantitative structure-activity relationship (QSAR) investigation of a Draize eye irritation database . Toxicol. in vitro , 8 : 21 – 28 .
   PubMed Web of Science ®Google Scholar
• Barratt , M. D. 1995 . The role of structure-activity relationships and expert systems in alternative strategies for the determination of skin sensitization, skin corrosivity and eye irritation . ATLA , 23 : 111 – 122 .
   Google Scholar
• Ordorica , V. M.A. , Velazquez , M. M.L. , Ordorica , V. J.G. , Escobar , V. J.L. and Lehmann , F. P.A. 1993 . A principal component and cluster significance analysis of the antiparasitic potency of praziquantel and some analogues . Quant. Struct.-Act. Relat. , 12 : 246 – 250 .
   Google Scholar
• MINITAB statistical software, version 9.1 , 16801 – 3008 . State College , , PA, USA : Minitab Inc. . 3081 Enterprise Drive
   Google Scholar
• Bagley , D. M. , Botham , P. A. , Gardner , J. R. , Holland , G. , Kreiling , R. , Lewis , R. W. , Stringer , D. A. and Walker , A. P. 1992 . Eye irritation: Reference chemicals data bank . Toxicol. in vitro , 6 : 487 – 491 .
   PubMed Web of Science ®Google Scholar
• Jacobs , G. A. and Martens , M. A. 1989 . An objective method for the evaluation of eye irritatio . in vivo. Food Chem. Toxicol. , 27 : 255 – 258 .
   PubMed Web of Science ®Google Scholar
• OECD, Organisation for Economic Cooperation and Development . 1987 . OECD Guidelines for Testing of Chemicals. Test guideline 405 Acute eye irritation/corrosion. Adopted 24 February 1987
   Google Scholar
• EEC . 1991 . Commission Directive 91/325/EEC of 1 March 1991 adapting to technical progress for the 12th Council Directive 67/548/EEC on the approximation of the laws, regulations and administrative provisions relating to the classification, packaging and labelling of dangerous substances
   Google Scholar