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Structure-based development of target-specific compound libraries.

Andrew J W Orry·Ruben A Abagyan·Claudio N Cavasotto
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Abstract

The success or failure of a small-molecule drug discovery project ultimately lies in the choice of the scaffolds to be screened -- chosen from among the many millions of available compounds. Therefore, the methods used to design compound screening libraries are key for the development of new drugs that target a wide range of diseases. Currently, there is a trend towards the construction of receptor-structure-based focused libraries. Recent advances in high-throughput computational docking, NMR and crystallography have facilitated the development of these libraries. A structure-based target-specific library can save time and money by reducing the number of compounds to be experimentally tested, also improving the drug discovery success rate by identifying more-potent and specific binders.

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Binding SitesComputational BiologyCrystallography, X-RayDatabases, ProteinDrug DesignLigandsMagnetic Resonance SpectroscopyModels, MolecularProteinsReceptors, Cell SurfaceStructure-Activity RelationshipJournal ArticleReview

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BibTeXRIS

Andrew J W Orry, Ruben A Abagyan, Claudio N Cavasotto. 2006. Structure-based development of target-specific compound libraries.. https://doi.org/10.1016/s1359-6446(05)03717-7

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