Giving molecules an identity. On the interplay between QSARs and partial order ranking.
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.
Carlsen
Lars
L
Awareness Center, Hyldeholm 4, Veddelev, DK-4000 Roskilde, Denmark. LC@AwarenessCenter.dk
D000818:Animals; D002619:Chemical Warfare Agents / Q000737:chemistry / Q000493:pharmacokinetics / Q000633:toxicity; D064420:Drug-Related Side Effects and Adverse Reactions; D007306:Insecticides / Q000737:chemistry / Q000493:pharmacokinetics / Q000633:toxicity; D008956:Models, Chemical; D010755:Organophosphates / Q000737:chemistry / Q000493:pharmacokinetics / Q000633:toxicity; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship; D014873:Water Pollutants / Q000737:chemistry / Q000493:pharmacokinetics / Q000633:toxicity
D002619:Chemical Warfare Agents; D007306:Insecticides; D010755:Organophosphates; D004364:Pharmaceutical Preparations; D014873:Water Pollutants