Prediction of Properties of Chiral Compounds by Extending Am Index

Abstract

Abstract: Generally,the molecular topological indices for QSAR represent only the topological characterization of a compound. So they can′t be used to distinguish chiral or enantiomeric isomers associated with 3D geometry. In this article,chiral topological index was obtained by extending Am index devised by our laboratory. The novel indexes have been implemented in QSAR studies of a set of N -alkylated 3-(3-hydroxyphenyl) piperidines with different pharmacological activities between pairs of enantiomers. The better QSAR models can be obtained by the chiral index than those by conventional descriptors.

Key words: Chiral Am index, QSAR, Dopamine receptors, N-alkylated 3-(3-hydroxyphenyl) piperidines

CLC Number:

O656

TrendMD:

ZHANG Qing-You, QI Yu-Hua, WANG Jun, DONG Lin, XU Lu . Prediction of Properties of Chiral Compounds by Extending Am Index[J]. Chem. J. Chinese Universities, 2004, 25(8): 1438.

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Prediction of Properties of Chiral Compounds by Extending Am Index

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