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

Authors
Publisher
Elsevier Science & Technology
Identifiers
DOI: 10.1016/s0922-3487(08)10006-5
Disciplines
  • Chemistry

Abstract

Publisher Summary 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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