An index of electrotopological state for atoms in molecules

Lemont B. Kier1, Lowell H. Hall2, Jack W. Frazer3
1Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, USA
2Department of Chemistry, Eastern Nazarene College, Quincy, USA
3Sterling Drug Inc., Malvern, USA

Tóm tắt

Từ khóa


Tài liệu tham khảo

L.B. Kier and L.H. Hall,Molecular Connectivity in Chemistry and Drug Research (Academic Press, New York, 1976).

L.B. Kier and L.H. Hall,Molecular Connectivity in Structure-Activity Analysis (Wiley, London, 1986).

M. Randi?, J. Amer. Chem. Soc. 97 (1975)6609.

G. Del Re, J. Chem. Soc. (1958)4031.

J. Gasteiger and M. Marzilli, Tetrahedon 36 (1980)3219.

J. Mullay, J. Amer. Chem. Soc. 108 (1986)1770.

L.B. Kier and L.H. Hall,Molecular Connectivity in Chemistry and Drug Research (Academic Press, New York, 1976), p. 231.

L.H. Hall, Tetrahedon 33 (1977)1953.

L.B. Kier, Quant. Struct.-Act. Relat. 65 (1987)8.

L.H. Hall and L.B. Kier, Quant. Struct.-Act. Relat. 9 (1990)115.

M. Randi?, J. Chem. Inf. Comput. Sci. 24 (1984)164.

R. Nilekantan et al., J. Chem. Inf. Comput. Sci. 27 (1987)82.

I.B. Bersuker, A.S. Dimoglia and M.Yu. Gorbachov, in:QSAR in Drug Design and Toxicology, ed. D. Hadzi and B. Jerman-Blazi? (Elsevier, Amsterdam, 1987), p. 43.

R. Kaliszan, Chromatography 19 (1987).

G. Klopman and C. Raychandhury, J. Comput. Chem. 9 (1988)232.

G. Crippen and A. Ghose, J. Comput. Chem. 7 (1986)565.

L.B. Kier and L.H. Hall, J. Pharm. Sci. 70 (1981)583.

R. Daudel, Comp. Rend. 237 (1953)60.

The computations on all data presented in this manuscript were performed with a new version of MOLCONN2, which will be available in the near future.

C. Delseth and J.-P. Kintzinger, Helv. Chim. Acta 59 (1976)466; 1411.

L.B. Kier and L.H. Hall, Pharm. Res. 7 (1990)801.