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The earliest study of structure-activity relationship (SAR) speculated the relationship between the structure and activity of physiologically active substances, and then inferred the structure of the active site of the target enzyme and designed a new structure of the active substance. With the development of information technology, at present, the quantitative structure-activity relationship (QSAR) with the computer as an auxiliary tool has become the main direction of structure-activity relationship research. The QSAR has also become one of the important methods for rational drug design.
Fig. 1 Overview of QSAR/QSPR modeling. (Patel, et al. 2014)
Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) is the application of chemical theory calculation methods and various mathematical statistical analysis methods to quantitatively describe and study the relationship between the structure and activity/property of organic objects, and establish a mathematical model of QSAR/QSPR. Once the reliable QSAR/QSPR model is established, it can be used to predict the various properties of the new compound after testing for predictive power. The basic assumption in the QSAR/QSPR study is that the characters or biological activity of a compound can be expressed as a function of the chemical structure. That is, a mathematical model can be used to combine theoretical calculations and statistical analysis to study the quantitative relationship between the structure of a series of compounds and their properties.
Peptides have gained renewed interest as candidate therapeutics. However, to bring them to a broader clinical use, challenges such as the rational optimization of their pharmacological properties remain.
Creative Peptides has developed a reliable procedure for SAR analysis of peptides, we can provide global customers with the analysis of peptides based on our excellent technology.
The 3D-QSAR method used by Creative Peptides is more physicochemically meaningful and can indirectly reflect the non-bond interaction characteristics between the peptide and the target. Creative Peptides uses a method of comparative molecular similarity indices analysis (CoMSIA) for peptide analysis, the steps of which include:
References
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