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Review
. 2008 Dec;9(12):1084-91.
doi: 10.2174/138945008786949388.

Molecular modeling as a tool for drug discovery

Guy Barros Barcellos  1 , Ivani Pauli, Rafael Andrade Caceres, Luís Fernando Saraiva Macedo Timmers, Raquel Dias, Walter Filgueira de Azevedo Jr
Affiliations
Review

Molecular modeling as a tool for drug discovery

Guy Barros Barcellos et al. Curr Drug Targets. 2008 Dec.

Abstract

With the progression of structural genomics projects, comparative modeling remains an increasingly important method of choice to obtain 3D structure of proteins. It helps to bridge the gap between the available sequence and structure information by providing reliable and accurate protein models. Comparative modeling based on more than 30% sequence identity is now approaching its natural template-based limits and further improvements require the development of effective refinement techniques capable of driving models toward native structure. For difficult targets, for which the most significant progress in recent years has been observed, optimal template selection and alignment accuracy are still the major problems. The past year has seen a maturation of molecular modeling, with an increasing number of comparative studies between established methods becoming possible, together with an explosion of new works especially in the areas of combinatorial chemistry and molecular diversity. To achieve this, knowledge about three-dimensional protein structures is crucial for the understanding of their functional mechanisms, and for a rational drug design. This review described recent progress in molecular modeling methodology.

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