3D-Chiral quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’and their application to central chirality codification: classification of ACE inhibitors and …

Abstract:

Quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’ have been generalized to codify chemical structure information for chiral drugs. These 3D-chiral quadratic indices make use of a trigonometric 3D-chirality correction factor. These indices are nonsymmetric and reduced to classical (2D) descriptors when symmetry is not codified. By this reason, it is expected that they will be useful to pbkp_redict symmetry-dependent properties. 3D-Chirality quadratic indices are real numbers and thus, can be easily calculated in tomocomd-cardd software. These descriptors circumvent the inability of conventional 2D quadratic indices (Molecules2003, 8, 687–726. ) and other (chirality insensitive) topological indices to distinguish σ-stereoisomers. In this paper, we extend our earlier work by applying 3D-chirality quadratic indices to two data sets containing chiral compounds. Consequently, in order to test the …

Año de publicación:

2004

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