Chemical Property Calculation through JavaScript and Applications in QSAR

• Main Author: Hanqing Wu
• Format: Article
• Language: English
• Published: MDPI AG 1999-02-01
• Series: Molecules
• Subjects: Inorganic property and organic property; logP; bio-active molecules; JavaScript; QSAR; drug design.
• Online Access: http://www.mdpi.com/1420-3049/4/1/16/

The inorganic property (I) and organic property (O) values of general organic groups are re-proposed here. Both I and O values of drug and biological molecules or groups can be calculated based on their common group values. The calculation can be performed easily on-line through JavaScript. Similar calculation can be done for the drug and biological molecular group electronegativity (X) according to the author's published paper. The calculation of lipophilicity (À or logP) parameter of (macro)molecules (like proteins) can also be performed 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 property and organic property values with other parameters are also discussed. These calculated parameters combined with other parameters can be used for QSAR studies in some drug molecules.