This submission belongs to the session e. Structural Characterization and Biological and Chemical Activity Tests of the event The 1st International Electronic Conference on Synthetic Organic Chemistry
Published date
01 Sep, 1997
Citation
Hanqing Wu, Re-propose Organic and Inorganic Property Values and Group Electronegativity for Drug and Biological Molecules and Their Calculation through JavaScript and Application in QSAR Studies, in Proceedings of The 1st International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 1997, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-1-02059
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Re-propose Organic and Inorganic Property Values and Group Electronegativity for Drug and Biological Molecules and Their Calculation through JavaScript and Application in QSAR Studies
Hanqing Wu 1
1. Department of Chemistry, University of Wisconsin-Milwaukee Milwaukee, WI 53201 USA
Abstract
The inorganic and organic property values of general orgainc groups are re-proposed here. The inorganic (I) and organic (O) property values of drug and biological molecules or groups can be calculated based on their group values. The calculation can be easily done on line through Javascript. Similar calculation can be done for the drug and biological molecular group electronegativity according to the author's published paper. The calculation of lipophilicity (pi or logP) parameter of (macro)molecules (like proteins) can also be done on-line through Javascript. Two equations expressed with I and O are provided here to define the hydrophobicity of each amino acid. The correlations of inorganic and organic property values with other parameters are also discussed. These calculated papameters combined with other papameters can be used for QSAR studies in some drug molecules. Some applications are also disscussed in this paper.
Keywords
Inorganic and organic properties
logP
drug and biological molecules
Javascript
QSAR
drug design.
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