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Giving Molecules an Identity. On the Interplay Between QSARs and Partial Order Ranking

Author(s): Lars Carlsen

Journal: Molecules ISSN 1420-3049
Volume: 9; Issue: 12; Start page: 1010; Date: 2004;
Original page

Keywords: ‘Noise-deficient QSARs | Partial Order Ranking | Hasse Diagrams | Organo- phosphates | Nerve agents.

ABSTRACT
The interplay between ‘noise-deficient’ QSAR and Partial Order Ranking, including analysis of average linear ranks, constitutes an effective tool in giving substances which have not been investigated experimentally an identity by comparison with experimentally well-characterized, structurally similar compounds. It is disclosed that experimentally well-characterized compounds may serve as substitutes for highly toxic compounds in experimental studies without exhibiting the same extreme toxicity, while from an overall viewpoint they exhibit analogous environmental characteristics.