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

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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, ratio-nal 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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Keywords: 2d qsar; 3D QSAR; CADD; CAPE; High througput screening; Molecular modeling; Rapamycin; Serotonin; bioavailability; biomacromolecules; cambridge structural database; carboxylate factor; computer adided drug design; human immunodeficiency virus; iterative process; medicinal chemistry; molecular biology; molecular electrostatic potential; molecular lipophilic potential; norfloxacin; pneumocystis carinii; sbdd; structure based drug design; toxicity

Document Type: Review Article

Publication date: 2000-02-01

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  • Current Medicinal Chemistry covers all the latest and outstanding developments in medicinal chemistry and rational drug design. Each issue contains a series of timely in-depth reviews written by leaders in the field covering a range of the current topics in medicinal chemistry. Current Medicinal Chemistry is an essential journal for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important developments.
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