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
Current Topics in Medicinal Chemistry
Title: The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors
Volume: 2 Issue: 12
Author(s): Alan R. Katritzky, Dan C. Fara, Ruslan O. Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka and Mati Karelson
Affiliation:
Keywords: degradability, QSPR, quantum chemical
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.
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Cite this article as:
Katritzky R. Alan, Fara C. Dan, Petrukhin O. Ruslan, Tatham B. Douglas, Maran Uko, Lomaka Andre and Karelson Mati, The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors, Current Topics in Medicinal Chemistry 2002; 2 (12) . https://dx.doi.org/10.2174/1568026023392922
DOI https://dx.doi.org/10.2174/1568026023392922 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
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