CAMD methods

This type of solvent selection problem can be formulated and solved as a Computer Aided Molecular Design (CAMD) problem [22], Application of this method for solvent selection and design is highlighted in chapter 14 and is not discussed in detail in this chapter. The ProCAMD software [23], which is based on a hybrid CAMD method can be used to solve solvent selection problems of this type. 

Although the motivations for SAR research in academia and industry may differ, the techniques are largely the same. This is because the usual route for software development in the field is from academia to industry, with (increasingly) a commercial software vendor as a middleman. Over the years, CAMD methods have become much more sophisticated. At the same time, and largely because of commercial software, they can be much more easily and routinely applied. As a result, many published industrial applications have b me less orient towards the empirical prediction of activity, and more directed towards the study of receptor function and mechanism of action. This trend is certain to continue, since knowing the shape of a receptor or the mechanism of action of a particular compound makes it much easier to design new ones. 

Computer-assisted molecular design (CAMD) Methods based on molecular graphics, molecular mechanics, molecular dynamics, and MO calculations, used for the design of new compounds. CAM D is not equivalent but rather a subdiscipline of molecular modeling (see Molecular modeling. Molecular mechanics, and Molecular dynamics). 

CAMD Using a Linear GC-Method for the Prediction of Pure Component Properties Application to Solvent Selection... 

In another example, Chavali et al. demonstrated that 2D connectivity indices can give good structure/property correlations in molybdenum-catalyzed epoxidation [53,54]. They used the Computer Aided Molecular Design (CAMD) environment, a powerful computational tool used in product design. The method uses optimization techniques coupled with molecular design and property estimation methods, generating those molecular structures that match a desired set of properties. 

One of the first methods using microwave-assisted extraction of essential oil was presented in 1989 by Craveiro [44]. The essential oil of Lippia sidoides was extracted using microwave energy and compressed air only. Inspired by classical steam distillation, the CAMD technique used compressed air instead of vapor to extract the volatile oil. Typically, plant material is placed in a reactor inside the microwave cavity and heated. At the same time, a compressor, located outside the cavity, forces compressed air into the reactor. Volatile oil and vapor are then driven to the recovery flask outside the cavity. In 5 min CAMD provides an essential oil which is qualitatively and quantitatively identical with that produced by the conventional hydrodistillation method. 

The total information available to the scientist, in terms of chemical structure and biological activity, may be about the same in each type of study. The methods that are appropriate to use will depend very much on the amount of specific information that is available, either about ligand or receptor structure or about biological mechanism. Thus, statistical and data-analytic methods are most appropriate when specific information is lacking. Molecular graphics and structure-analytic methods are more appropriate when specific information is available. Recently, some excellent books have appeared, which discuss the present state of SAR and CAMD (11,12,13). 

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