Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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A New Group Contribution Approach to the Calculation of LogP

Author(s): Hao Zhu, Aleksander Sedykh, Suman K. Chakravarti, Gilles Klopman.

Abstract:

A new improved group contribution model that predicts the n-octanol/water partition coefficient (logP) is described. A combined parameter set that contains 153 basic parameters, 41 extended parameter and 14 molecular surface/property descriptors was generated from a training database of 8320 chemicals. The model achieved significant improvement after modifying the traditional group contribution equation by using a three dimensional steric hindrance modulator. The predictive ability of this model was accessed by calculating the logP values of a test set of 1667 ordinary organic chemicals and a set of 137 drug-like chemicals that were not included in the training database.

Keywords: n-octanol/water partition coefficient, group contribution, klogp, calculation

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Article Details

VOLUME: 1
ISSUE: 1
Year: 2005
Page: [3 - 9]
Pages: 7
DOI: 10.2174/1573409052952323