Journal
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Volume 92, Issue 2, Pages 138-144Publisher
ELSEVIER
DOI: 10.1016/j.chemolab.2008.02.005
Keywords
QSPR-QSAR studies; multivariable linear regression; replacement method; full search; simulated annealing methodology
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We improve a recently developed Replacement Method (RM) for the selection of an optimal set of molecular descriptors from a much greater pool of such regression variables. Our approach yields almost optimal results with a much smaller number of linear regressions than the full search. We test our method on four different experimental full data sets and four sub datasets. The resulting algorithm, which was named Enhanced Replacement Method (ERM), resembles a simulated annealing procedure and improves our RM, yielding models with better statistical parameters than the ones previously published. The number of linear regressions increases only to a small extent so that the new algorithm is still suitable for databases with as many as 63912 descriptors. (C) 2008 Elsevier B.V. All rights reserved.
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