The use of Hasse diagrams as a potential approach for inverse QSAR

SAR and QSAR in Environmental Research
Rainer BrüggemannR K Mishra

Abstract

Quantitative structure-activity relationships are often based on standard multidimensional statistical analyses and sophisticated local and global molecular descriptors. Here, the aim is to develop a tool helpful to define a molecule or a class of molecules which fulfills pre-described properties, i.e., an Inverse QSAR approach. If highly sophisticated descriptors are used in QSAR, the structure and then the synthesis recipe may be hard to derive. Thus, descriptors, from which the synthesis recipe can be easily derived, seem appropriate to be included within this study. However, if descriptors simple enough to be useful for defining syntheses recipes of chemicals were used, the accuracy of a numeric expression may fail. This paper suggests a method, based on very simple elements of the theory of partially ordered sets, to find a qualitative basis for the relationship between such fairly simple descriptors on the one side and a series of ecotoxicological properties, on the other side. The partial order ranking method assumes neither linearity nor certain statistical distribution properties. Therefore the method may be more general compared to many standard statistical techniques. A series of chlorinated aliphatic compounds has b...Continue Reading

References

Jun 21, 2002·SAR and QSAR in Environmental Research·L CarlsenR Brüggemann
Mar 1, 1996·Environmental Science and Pollution Research International·J O Wagner, M Matthies

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Citations

Feb 7, 2003·SAR and QSAR in Environmental Research·J D Walker, L Carlsen
Apr 29, 2006·SAR and QSAR in Environmental Research·L Carlsen
Feb 26, 2008·Proteomics·Humberto González-DíazEugenio Uriarte
Jan 12, 2010·Molecular Informatics·Tomoyuki MiyaoKimito Funatsu
Jul 23, 2002·Journal of Chemical Information and Computer Sciences·Lars CarlsenPeter B Sørensen
Nov 17, 2007·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Lars Carlsen
Jul 28, 2018·Science Advances·Mariya PopovaAlexander Tropsha
Jul 28, 2005·Journal of Chemical Information and Modeling·Teodora IvanciucDouglas J Klein

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