A graph-theoretic approach to quantitative structure—activity/reactivity studies |
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Authors: | Charles L Wilkins Milan Randić Sheldon M Schuster Rodney S Markin Steven Steiner Lonnie Dorgan |
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Institution: | Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588 U.S.A. |
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Abstract: | Characterization of molecular species based on the use of suitable graph invariants (graph paths, in particular) can provide a quantitative means of encoding structure; the technique is complementary to commoner approaches to studies of quantitative structure— activity relationships. Graph path encoding is here applied to quantitative studies of relationships between molecular structures and biological activity; the examples are the rates of various substrate reactions with hexoldnase, and the potential opiate-like activity of enkephalin analogs. |
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