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Performance of Kier-Hall E-state Descriptors in Quantitative Structure Activity Relationship (QSAR) Studies of Multifunctional Molecules
Open AccessArticle

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

Awareness Center, Hyldeholm 4, Veddelev, DK-4000 Roskilde, Denmark
Molecules 2004, 9(12), 1010-1018; https://doi.org/10.3390/91201010
Received: 2 June 2004 / Accepted: 30 June 2004 / Published: 31 December 2004
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. View Full-Text
Keywords: ‘Noise-deficient QSARs; Partial Order Ranking; Hasse Diagrams; Organo- phosphates; Nerve agents. ‘Noise-deficient QSARs; Partial Order Ranking; Hasse Diagrams; Organo- phosphates; Nerve agents.
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Carlsen, L. Giving Molecules an Identity. On the Interplay Between QSARs and Partial Order Ranking. Molecules 2004, 9, 1010-1018.

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