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Current Topics in Medicinal Chemistry

Editor-in-Chief

ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors

Author(s): Alan R. Katritzky, Dan C. Fara, Ruslan O. Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka and Mati Karelson

Volume 2, Issue 12, 2002

Page: [1333 - 1356] Pages: 24

DOI: 10.2174/1568026023392922

Price: $65

Abstract

Whole-molecule descriptors are obtained computationally from molecular structures using a variety of programs. Their applications are reviewed in the areas of solubility, bioavailability, bio- and nonbio-degradability and toxicity.

Keywords: degradability, QSPR, quantum chemical


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