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

[ Vol. 2 , Issue. 12 ]


Alan R. Katritzky, Dan C. Fara, Ruslan O. Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka and Mati Karelson   Pages 1333 - 1356 ( 24 )


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.


degradability, QSPR, quantum chemical


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

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