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

Abstract:

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 pbkp_redict 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. © 2005 Elsevier B.V. All rights reserved.

Año de publicación:

2005

Keywords:

Fuente:

scopus