CAMD techniques

Case Studies in Chemical Product Design - Use of CAMD Techniques... 

In this respect, CAMD technique [Gani et al. (1991)]is the reverse problem of property prediction, where, given the identity of the molecule (or the molecular structure) or a mixture, a set of target properties is calculated. In this chapter,... 

Step 3 Generate and Test - use any CAMD technique (and software, for example, ProCAMD) to automatically generate and test candidates. The selected CAMD technique should be able to generate molecular structures and evaluate their properties with respect to the specified target 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. 

Good, A.C., Hermsmeier, M.A., and Hindle, S.A. (2004) Measuring CAMD technique performance a virtual screening case study in the design of validation experiments. Journal of Computer-Aided Molecular Design, 18 (7-9), 529-536. 

Good, A.C. and Oprea, T.I. (2008) Optimization of CAMD techniques 3. Virtual screening emichment studies a help or hindrance in tool selection. Journal of Computer-Aided Molecular Design, 22, 169-178. 

Figure 2. The potential benefit of applying CAMD techniques at the lowest level of development - design and synthesis of new agents - can be more than proportional if an effective agent is arrived at early in the process.

At the top level, level three in Figure 1, are cases of products from CAMD that have actually reached the market. This is the ultimate level of success and is the level on which we will focus. It is also the level to which company managers and administrators at government agencies can most readily relate. We will next discuss four cases in which CAMD techniques are credited in the literature with designing a compound that is now on the market. First, a brief explanation of QSAR is in order. 

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