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Int. J. Mol. Sci. 2006, 7(10), 456-468;

Internal Test Sets Studies in a Group of Antimalarials

Xarxa de Recerca de Malalties Tropicals, Facultat de Farmàcia, Universitat de València, Spain
Institut de Química Computacional, Facultat de Ciències, Universitat de Girona, Spain
Author to whom correspondence should be addressed.
Received: 1 June 2006 / Accepted: 27 October 2006 / Published: 31 October 2006
(This article belongs to the Special Issue Virtual Combinatorial Synthesis and Drug Design)
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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 linearmodels 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 isshown why it is superior to the employed standard cross-validation algorithms involvingmultilinear regression models. View Full-Text
Keywords: Internal test sets method; topological indices; linear models; QSAR; statistical validation. Internal test sets method; topological indices; linear models; QSAR; statistical validation.

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De Julián-Ortiz, J.V.; Besalú, E. Internal Test Sets Studies in a Group of Antimalarials. Int. J. Mol. Sci. 2006, 7, 456-468.

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