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   Pages 1333 - 1356 ( 24 )

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

Affiliation:

Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville,Florida, 32611, USA

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