Advanced PLS Techniques in Chemometrics and Their Applications to Molecular Design
نویسندگان
چکیده
Establishing relationships between the chemical structures and their activities or properties are crucial to achieve a goal, doing better and fewer experiments. The quantitative description of the relations is the so-called quantitative structureactivity/property relationships (QSAR and QSPR) [Gedeck et al. 2008, Yap et al. 2007]. QSAR studies express the biological activity of compounds as a function of their various structural descriptors and describe how variation of the biological activity depends on change of the chemical structure. If such a relationship can be derived from the structure-activity data, the model equation allows chemists to say with some AbsTRACT
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