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Chapter 6 The Interplay between Partial-Order Ranking and Quantitative Structure–Activity Relationships

Authors
  • Carlsen, L.
Type
Book
Journal
Data Handling in Science and Technology
Publication Date
Jan 01, 2008
Volume
27
Pages
139–157
Identifiers
DOI: 10.1016/S0922-3487(08)10006-5
ISBN: 978-0-444-53020-2
Source
Elsevier
Keywords
License
Unknown

Abstract

This chapter discusses the advantageous interplay between partial-order ranking (POR) and quantitative structure–activity relationship (QSAR) by selected examples from recent studies, including risk assessment, selection of safer alternatives, and as a tool in the process of suggesting new substances with specific characteristics POR does not directly give rise to an absolute ranking of the substances under investigation. Thus, to further elucidate the mutual ranking of the chemicals under investigation, linear extensions (LEs) may be brought into play, leading to the most probable linear (absolute) rank of the substances under investigation. The chapter discusses the concept of average rank. Partial-order techniques have been applied directly for QSAR modeling as illustrated by the use of the QSAR descriptors as input to the ranking.

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