Application of a novel ranking approach in QSPR-QSAR

Abstract:

In this study we present a simple algorithm based on the Partial Order Ranking (POR) technique which allows to rank a series of compounds according to their molecular descriptor values. A training set composed of 82 normal boiling points for structurally diverse organic compounds is analyzed by considering a pool of 1202 molecular descriptors obtained from the Dragon 5 software and two "flexible" type of variables. The pbkp_redictive performance of the proposed approach is assessed by means of a test set of 82 "unknown" structurally related molecules. © 2006 Springer Science+Business Media, LLC.

Año de publicación:

2008

Keywords:

• molecular descriptor
• QSPR-QSAR
• Partial order ranking
• Normal boiling point

Fuente:

scopus