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Mathematical Chemistry Applied to Structural Chemistry

Because experimental measurements are time consuming and difficult, computational methods are very valuable tools for prediction of target property or activity of large sets of compounds in QSPR/QSAR studies, particularly at the screening stage. A number of different computer programs based on different theoretical approaches have been developed. and use for predictive models that are estimating various chemical properties and biological activities. The developed predictive models are represented in the form of quantitative structure-property/activity relationships (QSPR/QSAR). These models describe the modeled activity or property as a mathematical function of the molecular structure. The molecular structure of an organic compound determines its properties and is characterized in the models by parameters, called molecular descriptors. The QSAR/QSPR models are particularly suitable for drug design, material design, molecular modeling, and chemical engineering problems.

mathematical chemistry; structural chemistry; molecular descriptors

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