Computer Aided Drug Designing And Molecular Modelling Pdf

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• UC San Diego
• Strategies for Indirect Computer-Aided Drug Design
• Guidebook on Molecular Modeling in Drug Design

Computational tools are useful for studying biological systems with an atomistic level of detail.

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UC San Diego

This review is intended to describe some of the methods and procedures used for computer-aided drug design when the structure of the macromolecular target is unknown, as is the case for CNS active drugs. It is based on delineating regression relationships between a specified biological end point and properties of the compounds eliciting it. The other, based on pharmacophore development, constitutes the main part of this review. Several levels of pharmacophore development are described, which differ in the extent to which they encompass fundamental molecular properties that are determinants of receptor recognition and activation. The strengths and limitations of each procedure are discussed and illustrated by examples. Two methods for obtaining model receptor structures are then briefly described. Both rely on the prior success of the indirect methods in obtaining ligand properties that modulate receptor recognition and activation.

Strategies for Indirect Computer-Aided Drug Design

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Guidebook on Molecular Modeling in Drug Design

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Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery.

Molecular modeling has become a valuable and essential tool to medicinal chemists in the drug design process. Molecular modeling describes the generation, manipulation or representation of three-dimensional structures of molecules and associated physico-chemical properties. It involves a range of computerized techniques based on theoretical chemistry methods and experimental data to predict molecular and biological properties. This is a preview of subscription content, access via your institution. Rent this article via DeepDyve.