On characterization of physical properties of amino acids

For correlating selected properties of amino acids we use the variable connectivity index 1χf which is obtained by generalizing the connectivity index 1χ by introducing variable weights. The generalized connectivity index assigns to each atom a parameter yet to be determined during the regression analysis so that the standard error of estimation becomes as small as possible. Using the weights −0.65, 5.25, 0.20, and 0.50 for carbon, oxygen, nitrogen, and sulfur, respectively, we obtained a multivariate regression with the regression coefficient 0.9865, standard error of 4.73, and Fisher ratio F=506 for partial molar volumes of amino acids. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 1199–1209, 2000

[1]  Lionello Pogliani,et al.  Molecular connectivity model for determination of physicochemical properties of .alpha.-amino acids , 1993 .

[2]  Milan Randic,et al.  Optimal Molecular Descriptors Based on Weighted Path Numbers , 1999, J. Chem. Inf. Comput. Sci..

[3]  Milan Randic,et al.  Fitting of nonlinear regressions by orthogonalized power series , 1993, J. Comput. Chem..

[4]  Lionello Pogliani,et al.  Molecular Connectivity Model for Determination of T1 Relaxation Times of alpha-carbons of Amino Acids and Cyclic Dipeptides , 1993, Comput. Chem..

[5]  P. Timmermans,et al.  Quantitative structure-activity relationships in centrally acting imidazolidines structurally related to clonidine. , 1977, Journal of medicinal chemistry.

[6]  M. Randic.  On computation of optimal parameters for multivariate analysis of structure‐property relationship , 1991 .

[7]  Molecular connectivity: treatment of the electronic structure of amino acids. , 1992, Journal of pharmaceutical sciences.

[8]  L B Kier,et al.  Molecular connectivity V: connectivity series concept applied to density. , 1976, Journal of pharmaceutical sciences.

[9]  Subhash C. Basak,et al.  Determining structural similarity of chemicals using graph-theoretic indices , 1988, Discret. Appl. Math..

[10]  Milan Randic,et al.  Resolution of ambiguities in structure-property studies by use of orthogonal descriptors , 1991, J. Chem. Inf. Comput. Sci..

[11]  L B Kier,et al.  Molecular connectivity VII: specific treatment of heteroatoms. , 1976, Journal of pharmaceutical sciences.

[12]  M. Randic.  Characterization of molecular branching , 1975 .

[13]  L B Kier,et al.  Derivation and significance of valence molecular connectivity. , 1981, Journal of pharmaceutical sciences.

[14]  L. Pogliani.  A QSAR Model of the Isoelectric Points and of the Atomic Charges of Amino Acids , 1994 .

[15]  George W. A. Milne,et al.  Second Indo-U.S. Workshop on Mathematical Chemistry May 30-June 3, 2000 Duluth, Minnesota , 2001, J. Chem. Inf. Comput. Sci..

[16]  Milan Randic,et al.  Orthogonal molecular descriptors , 1991 .

[17]  Douglas J. Klein,et al.  Hierarchical orthogonalization of descriptors , 1997 .

[18]  Molecular connectivity model for determination of isoelectric point of amino acids. , 1992, Journal of pharmaceutical sciences.

[19]  M. Randic,et al.  On Characterization of the CC Double Bond in Alkenes , 1999 .

[20]  Jan Cz. Dobrowolski,et al.  Optimal molecular connectivity descriptors for nitrogen-containing molecules , 1998 .

[21]  M. Randic.  Novel graph theoretical approach to heteroatoms in quantitative structure—activity relationships , 1991 .