Further evaluation and development of charge similarity indices for choosing molecular analogues (original) (raw)

International Journal of Quantum Chemistry, 1988

Abstract

Two molecular charge similarity index (CSI) methods are further evaluated for practical application: one method based on a simple CNDO‐type approximation to the electron density function and the other based on an ab initio pseudo total charge density function. The test system consists of isosteric analogues of dimethyl ether and methoxy acetic acid. The effects of differences in skeletal structure on the CSI measure of electron density similarity about corresponding atoms is estimated, and two new developments are presented for application of the ab initio‐based method: (1) an INDO‐type approximation which improves the efficiency of the CSI calculation; and (2) a FOCUS feature which enables comparisons of local molecule regions.

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