Molecular Modeling and Computer Aided Drug Design. Examples of their Applications in Medicinal Chemistry

Abstract

The development of new drugs with potential therapeutic applications is one of the most complex and difficult process in the pharmaceutical industry. Millions of dollars and man-hours are devoted to the discovery of new therapeutical agents. As, the activity of a drug is the result of a multitude of factors such as bioavailability, toxicity and metabolism, rational drug design has been utopias for centuries. Very recently, impressive technological advances in areas such as structural characterization of biomacromolecules, computer sciences and molecular biology have made rational drug design feasible. The aim of this review is to give an outline of studies in the field of medicinal chemistry in which molecular modeling has helped in the discovery process of new drugs. The emphasis will be on lead generation and optimization.

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“…CADD hastens as well as increases the number of drug discovery process and development by aiding in and providing experimental data derived from various experiments through different databases. A better balance between computational chemistry and experimental area will promote better flow of information between the two spheres 27,28 . …”

Drug Designing, Discovery and Development Techniques

“…These aforementioned approaches shall be dealt in detail in the later part of the chapter. (Joseph-McCarthy, 1999& Ooms, 2000. Figure 3 represents the design cycle for lead optimization and drug development.…”

Prediction of Potential Lead Molecules through Systematic Integration of Multi-omics Datasets - A Mini-Review

“…Developing a potential lead molecule by using the experimental method is tedious, complicated, expensive, timeconsuming, and trial-and-error process [6]. Recently, many advanced computational techniques analogous to wet-lab techniques were introduced to reduce the problem.…”