Computer-Aided Drug Design

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Chapter: Medicinal Chemistry : Computer-Aided Drug Design

Computer aided drug design (CADD) involves all the computer-assisted techniques that are used to discover, design, and optimize biologically active compounds with putative use as a drug having the desired structure and properties.


Computer-Aided Drug Design

INTRODUCTION

Computer aided drug design (CADD) involves all the computer-assisted techniques that are used to discover, design, and optimize biologically active compounds with putative use as a drug having the desired structure and properties.

The process of drug discovery and development is a long, tedious, and difficult one with the high demand for drugs on one side and the complexity of various biological systems on the other side. Occasionally, new drugs are discovered by accident, more frequently, they are developed as a part of an organized effort to discover new ways to treat specific diseases. The trial-and-error method usually employed for new drug developments are highly uneconomical, as they require various predictions, such as pharmacokinetic, pharmacodynamic, and toxic properties before the synthesis of a chemical compound. Finally, after these, it is observed that out of the several thousand compounds synthesized and tested, hardly one, two, or even none clicks. Today, the emphasis is not just finding new ways to treat human disease, but also on improving the quality of life in general. Computer-based drug design techniques have the ability to accomplish both these goals and improve the efficiency of the process as well.

The drug discovery and lead optimization process is currently dominated by developments in two fields, a rational design based on structural information and sophisticated computational methods to elucidate the structural prerequisites that are important for binding to a particular target.

The rational drug design processes have changed the way in which potential new drugs are discovered. The rational drug design process starts with an understanding of the fundamental physiological and biochemical aspects of the disease or target, rather than random screening process. One method to bring about cost effectiveness in drug design process is by applying both the knowledge of mechanistic basis of a target disease and molecular characteristics of the compounds to have an effect on diseases state. This approach to therapeutic development is called rational drug design approach.

CADD is a specialized branch that covers computational methods of calculation, and graphics techniques gives information about drug-receptor interactions. CADD methods are closely linked to bioinformatics application and databases (Fig. 3.1).


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