Abstract
Structure-based drug design has become an indispensible tool in drug discovery. The emergence of structure-based design is due to gains in structural biology that have provided exponential growth in the number of protein crystal structures, new computational algorithms and approaches for modeling protein-ligand interactions, and the tremendous growth of raw computer power in the last 30 years. Computer modeling and simulation have made major contributions to the discovery of many groundbreaking drugs in recent years. Examples are presented that highlight the evolution of computational structure-based design methodology, and the impact of that methodology on drug discovery.
Keywords: Structure-based design, modeling, computational chemistry, computer-aided drug design.
Current Pharmaceutical Design
Title:Impact of Computational Structure-based Methods on Drug Discovery
Volume: 20 Issue: 20
Author(s): Charles H. Reynolds
Affiliation:
Keywords: Structure-based design, modeling, computational chemistry, computer-aided drug design.
Abstract: Structure-based drug design has become an indispensible tool in drug discovery. The emergence of structure-based design is due to gains in structural biology that have provided exponential growth in the number of protein crystal structures, new computational algorithms and approaches for modeling protein-ligand interactions, and the tremendous growth of raw computer power in the last 30 years. Computer modeling and simulation have made major contributions to the discovery of many groundbreaking drugs in recent years. Examples are presented that highlight the evolution of computational structure-based design methodology, and the impact of that methodology on drug discovery.
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Cite this article as:
Reynolds H. Charles, Impact of Computational Structure-based Methods on Drug Discovery, Current Pharmaceutical Design 2014; 20 (20) . https://dx.doi.org/10.2174/138161282020140528105532
DOI https://dx.doi.org/10.2174/138161282020140528105532 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
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