Chemistry is traditionally divided into organic and inorganic chemistry. Application In Synthesis of Benzo[d]isothiazole, The former is the study of compounds containing at least one carbon-hydrogen bonds.In a patent£¬Which mentioned a new discovery about 272-16-2
Quantitative analysis of the structure-activity relationship Of 1,2-Benzodiazole derivatives: DFT study
The relationship between the biological activity of compounds and their molecular structure is a predictor in rational drug design. Quantitative Structure Activity Relationships (QSAR) is one of the most important fields in chemometrics, they are based on the development of mathematical equations linking the chemical structure of a compound to its biological activity. QSAR is a molecular structure correlation process, or these derived properties with a particular type of biochemical activity. The properties of the compounds are determined by the density functional theory (DFT) method. The correspondence between the descriptors and the experimental activity uses multiple linear regressions (MLR). In this work, we have tested twenty-eight chemical compounds with the same molecule but with different functional groups using the approach Quantitative Structure Activity Relationships. Our results show that a good correlation between biological structure/activity (IC50). For a possible use of these molecules in the pharmaceutical field we studied their compliance with the rules of Lipinski.
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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com