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Protein Structure Prediction in Structure Based Drug Design

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The human genome and other genome sequencing projects have generated huge amounts of protein sequence information.Recently,a structural genomics project that aims to determine at least one representative three-dimensional structure from every protein family experimentally has been started.Homology modeling will play an essential role in structure based drug design such as in silico screening;because based on these representative structures the three-dimensional structures of the remaining proteins encoded in the various genomes can be predicted by homology modeling.The results of the last Critical Assessment of Techniques for Protein Structure Prediction (CASP5)demonstrated that the quality of homology modeling prediction has improved;reaching a level of reliability that biologists can now confidently use homology modeling.With improvements in modeling software and the growing number of known protein structures,homology modeling is becoming a more and more powerful and reliable tool.The present paper discusses the features and roles of homology modeling in structure based drug design, and describes the CHIMERA and FAMS modeling systems as examples.For a sample application,homology modeling of non-structural proteins of the severe acute respiratory syndrome (SARS)coronavirus is discussed.

Many biological functions involve formation of protein-protein complexes;in which the protein molecules behave dynamically in the course of binding.Therefore,an understanding of protein-protein interaction will be very important for structure based drug design.To this end,normal mode analysis is useful.The present paper discusses the prediction of protein-protein interaction using normal mode analysis and examples of applications are given.

Keywords: homology modeling; normal mode analysis; protein structure prediction; rna-dependent rna polymerase; severe acute respiratory syndrome (sars); structural genomics; structure based drug design

Document Type: Review Article


Affiliations: School of Pharmaceutical Sciences,Kitasato University,5-9-1 Shirokane,Minato-ku,Tokyo 108- 8641,Japan.

Publication date: March 1, 2004

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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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