A new search algorithm for QSPR/QSAR theories:: Normal boiling points of some organic molecules

We test a new algorithm for the search of an optimal subset of molecular descriptors from a large set of them. As a practical realistic application we predict the normal boiling points of 200 organic molecules by means of molecular descriptors selected from a set of more than thousand of rigid molecular descriptors produced by the DRAGON 5 evaluation software, plus two flexible descriptors. We thus improve previous results derived from the application of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. (c) 2005 Elsevier B.V. All rights reserved.