Drug synthesis design

After approaches to the solution of the major tasks in chemoinformatics have thus been outlined, these methods are put to work in specific applications. Some of these apphcations, such as structure elucidation on the basis of spectral information, reaction prediction, computer-assisted synthesis design or drug design, are presented in Chapter 10. 

Valko, K., Measurements of physical properties for drug design in industry, in Valko, K. (ed.), Separation Methods in Drug Synthesis and Purification, Elsevier, Amsterdam, 2001, Ch. 12. 

Mass transfer phenomena exist everywhere in nature and are important in the pharmaceutical sciences. We may think of drug synthesis preformulation studies dosage form design and manufacture and drug absorption, distribution, metabolism, and excretion. Mass transfer plays a significant role in each. Mass transfer is referred to as the movement of molecules caused not only by diffusion but also by convection [1],... 

H. S. Yang, W. M. Wu, N. Bodor, Soft Drugs. XX. Design, Synthesis and Evaluation of Ultra-Short Acting Beta-Blockers , Pharm. Res. 1995, 12, 329-336. 

Lednicer, D. (1998). Strategies for Organic Drug Synthesis and Design, Wiley, New York. 

Rhizopus arrhizus dead mycelium was found to be very active in organic solvents as a naturally immobilized lipase. Triglycerides hydrolysis and interesterification, esters and glycerides synthesis, natural flavour esters preparation and racemic mixtures resolution in pharmaceutical drugs synthesis are among the successfully designed processes, each of one with a specific reactional medium. 

Figure 10.1. Schematic of the structure-based drug discovery/design process. The figure maps out the iterative steps that make use of X-ray crystallography, molecular modeling, organic synthesis, and biological testing to identify and optimize ligand-protein interactions.

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