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PubMed · 11965396

Structure-based screening and design in drug discovery.

Maria van Dongen·Johan Weigelt·Jonas Uppenberg·Johan Schultz·Mats Wikström
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Abstract

Structure-based screening represents an integrated approach for the identification and optimization of hits by the combined use of nuclear magnetic resonance (NMR) spectroscopy, homology modeling and X-ray crystallography. A general feature of the methodology is the introduction of structure-based methods (NMR, modeling and X-ray) early in the drug discovery process to optimize hits in terms of their affinities and specificities. This approach promises to deliver leads with improved physicochemical properties as compared with leads generated from a traditional HTS program. This review presents examples of structure-based screening from published and in-house drug discovery projects.

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Crystallography, X-RayDrug DesignDrug Evaluation, PreclinicalLigandsMagnetic Resonance SpectroscopyPharmaceutical PreparationsStructure-Activity RelationshipJournal ArticleReview

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Maria van Dongen, Johan Weigelt, Jonas Uppenberg, Johan Schultz, Mats Wikström. 2002-04-15. Structure-based screening and design in drug discovery.. https://doi.org/10.1016/s1359-6446(02)02233-x

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