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dc.contributor.authorVeith, D.
dc.contributor.authorGreenwood, B.
dc.contributor.authorHunter, R. S.
dc.contributor.authorNiemi, G. J.
dc.contributor.authorRegal, R. R.
dc.date.accessioned2017-07-27T17:09:40Z
dc.date.available2017-07-27T17:09:40Z
dc.date.issued1988-01
dc.identifier.citationVeith D, Greenwood B, Hunter RS, Niemi GJ, Regal RR, "On the intrinsic dimensionality of chemical structure space," Chemosphere 1988 17(8):1617-1630en_US
dc.identifier.issn0045-6535
dc.identifier.urihttps://scholarworks.montana.edu/xmlui/handle/1/13435
dc.description.abstractAn important expectation in chemistry and pharmacology is that similar chemical structures have similar properties and behavior. New industrial chemicals, pesticides, and therapeutics are often sublte modifications of "lead" structures with known chemical behavior. Chemical properties and recreation rates can be can be estimated from suitable homologs 1,2. Moreover, the safety of untested chemicals is often evaluated by comparing the chemical toanalogous structures for which toxicological data are available. Despite the widespread use of terms such as "homolog" and "analogs" in research, chemical similarity has evaded quantitative interpretation from a perspective where all chemicals are considered simultaneously. One reason is that chemical similarity is inherently a multivariate problem or, in other words, chemicals are simultaneously similar and different from many perspectives. We have approached chemical similarity by attempting to define a structure space in which all chemicals can be identified. Because there are so many potentially important variables, multivariate tools are necessary to reduce the dimensionality of this problem. When this is accomplished, we need to comprehend what this space means and what can be predicted from it . This paper is one of the first attempts to define chemical structure space for a large universe of chemicals.en_US
dc.titleOn the intrinsic dimensionality of chemical structure spaceen_US
dc.typeArticleen_US
mus.citation.extentfirstpage1617en_US
mus.citation.extentlastpage1630en_US
mus.citation.issue8en_US
mus.citation.journaltitleChemosphereen_US
mus.citation.volume17en_US
mus.identifier.categoryEngineering & Computer Scienceen_US
mus.identifier.doi10.1016/0045-6535(88)90211-1en_US
mus.relation.collegeCollege of Engineeringen_US
mus.relation.departmentCenter for Biofilm Engineering.en_US
mus.relation.departmentChemical & Biological Engineering.en_US
mus.relation.departmentChemical Engineering.en_US
mus.relation.universityMontana State University - Bozemanen_US
mus.relation.researchgroupCenter for Biofilm Engineering.en_US
mus.data.thumbpage12en_US


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