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, Mati Karelson.

Journal Name: Current Topics in Medicinal Chemistry

Volume 2 , Issue 12 , 2002

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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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Article Details

Year: 2002
Page: [1333 - 1356]
Pages: 24
DOI: 10.2174/1568026023392922
Price: $58

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