TY - JOUR
T1 - A graph-theoretic approach to quantitative structure-activity/reactivity studies
AU - Wilkins, Charles L.
AU - Randić, Milan
AU - Schuster, Sheldon M.
AU - Markin, Rodney S.
AU - Steiner, Steven
AU - Dorgan, Lonnie
N1 - Funding Information:
The authors gratefully acknowledge support from the National Science Foundation (Grant CHE-79-10263 and Grant PCM-78-12134). S.M.S. was supported by a National Cancer Institute Research Career Development Award, CA-00628-01.
PY - 1981/11/1
Y1 - 1981/11/1
N2 - 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.
AB - 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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U2 - 10.1016/S0003-2670(01)95429-7
DO - 10.1016/S0003-2670(01)95429-7
M3 - Article
AN - SCOPUS:0011512258
VL - 133
SP - 637
EP - 645
JO - Analytica Chimica Acta
JF - Analytica Chimica Acta
SN - 0003-2670
IS - 4
ER -