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Introdução a modelagem molecular de fármacos no curso experimental de química farmacêutica
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Introdução a modelagem molecular de fármacos no curso experimental de química farmacêutica

Author: Carvalho, Ivone; Pupo, Mônica T.; Borges, Áurea D.L.; Bernardes, Lílian S.C.
Edition/Format: Internet resource : Portuguese
Publication:Química Nova, 2003
Summary:
Molecular Modeling is an important tool in drug design and it is very useful to predict biological activity from a library of compounds. A wide variety of computer programs and methods have been developed to visualize the tridimensional geometry and calculate physical properties of drugs. In this work, we describe a practical approach of molecular modeling as a powerful tool to study structure-activity relationships  Read more...
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Details

Genre/Form: Journal article.
Material Type: Internet resource
Document Type: Internet Resource, Article
All Authors / Contributors: Carvalho, Ivone; Pupo, Mônica T.; Borges, Áurea D.L.; Bernardes, Lílian S.C.
ISSN:0100-4042
OCLC Number: 57081440

Abstract:

Molecular Modeling is an important tool in drug design and it is very useful to predict biological activity from a library of compounds. A wide variety of computer programs and methods have been developed to visualize the tridimensional geometry and calculate physical properties of drugs. In this work, we describe a practical approach of molecular modeling as a powerful tool to study structure-activity relationships of drugs, including some antibacterials, hormones, cholinergic and adrenergic agents. At first, the students learn how to draw 3D structures and use them to perform conformational and molecular analysis. Thus, they compare drugs with similar pharmacological activity by superimposing one structure on the top of another and evaluate the geometry and physical properties.

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