| On the importance of topological descriptors in understanding structure-property relationships. | |
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MedLine Citation:
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PMID: 18338223 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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It has been generally observed in our work that molecular descriptors derived from a molecular graph theory or topological representation of structure play an important and often key role in many QSAR and QSPR models we have developed. These descriptors do not only provide the means to generate a good fit to the observed data used to train the models, but they also provide information that is needed to generate a clear physical interpretation of the underlying structure-activity or property relationships. In addition, these descriptors provide a conformation-independent method of measuring the key features of molecular structure that affect the observed properties of the molecules. These characteristics are exemplified in a model developed to predict critical micelle concentration (CMC). A model is described that exhibits excellent predictive strength, is independent of conformation of the structures used, and that yields a great deal of detail regarding the underlying structure-property relationship driving the observed CMC. |
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Authors:
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David T Stanton |
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Publication Detail:
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Type: Journal Article; Validation Studies Date: 2008-03-13 |
Journal Detail:
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Title: Journal of computer-aided molecular design Volume: 22 ISSN: 0920-654X ISO Abbreviation: J. Comput. Aided Mol. Des. Publication Date: 2008 Jun-Jul |
Date Detail:
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Created Date: 2008-05-19 Completed Date: 2008-08-05 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 8710425 Medline TA: J Comput Aided Mol Des Country: Netherlands |
Other Details:
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Languages: eng Pagination: 441-60 Citation Subset: IM |
Affiliation:
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Corporate Research, Modeling and Simulations Department, Procter & Gamble, Miami Valley Innovation Center, 11810 East Miami River Road, Cincinnati, OH, 45252, USA. stanton.dt@pg.com |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Models, Molecular Molecular Structure* Structure-Activity Relationship |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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