internal test sets studies in a group of antimalarials内部测试集研究一群抗疟药.pdfVIP

Int. J. Mol. Sci. 2006, 456-468 International Journal of Molecular Sciences ISSN 1422-0067 © 2004 by MDPI /ijms/ Internal Test Sets Studies in a Group of Antimalarials J. V. de Julián-Ortiz 1 and E. Besalú 2,* 1 Xarxa de Recerca de Malalties Tropicals, Facultat de Farmàcia, Universitat de València, Spain Tel.: +34 (9) Fax: +34 (9) E-mail: julian@bios.es 2 Institut de Química Computacional, Facultat de Ciències, Universitat de Girona, Spain Tel.: +34 972 418875 , Fax: +34 972 418150, E-mail: emili.besalu@udg.es *Author to whom correspondence should be addressed. Received: 1 June 2006 / Accepted: 27 October 2006 / Published: 31 October 2006 Abstract: Topological indices have been applied to build QSAR models for a set of 20 an- timalarial cyclic peroxy cetals. In order to evaluate the reliability of the proposed linear models leave-n-out and Internal Test Sets (ITS) approaches have been considered. The pro- posed procedure resulted in a robust and consensued prediction equation and here it is shown why it is superior to the employed standard cross-validation algorithms involving multilinear regression models. Keywords: Internal test sets method, topological indices, linear models, QSAR, statistical validation. Introduction The objective of the present work is to study true prediction possibilities in a congeneric group of antimalarials by us