Pdf qsar thesis

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qsar ppt | Quantitative Structure–Activity Relationship | Organic Chemistry

Abstract Quantitative structure-activity relationship QSAR and quantitative structure-property relationship QSPR studies are important in silico methods in rational drug design. The aim of this methods are to optimize the existing leads in order to improve their biological activities and physico-chemical properties. Also, to predict the biological activities of untested and sometimes yet unavailable compounds. R2 and Q2 parameters are used in some studies to predict the predictability and robustness of the constructed models. In all mentioned articles QSAR study were good prediction tool for investigation drug activity or binding mode on specific receptors. Drug discovery and development is a process aims to design safe and effective medications to improve lifes quality and to reduce suffering to minimum. However, the process is very complex, time consuming, and resource intensive, requiring multi-disciplinary expertise and innovative approaches.
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QSAR Study of 4-Thiazolidinones Anticancer Activity with Gaussian Processes Regression

Font Size: a A A. The isothiazolones included two classes: 29 2-substitutedisothiazolones and 27 2- substituted-phenyl isothiazolones. The equilibrium geometries, the frontier molecular orbital compositions and the distribution of mulliken charges of 75 compounds above mentioned have been investigated and analyzed. Then a series of QSAR models with good fitting and predictive quality were obtained. The main investigative results are as follows:First, 2-substitutedisothiazolones: S 1 and N 2 atoms are the active sites and 5-chloro derivatives are more active against E.
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