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Similarity based virtual screening: a tool for targeted library design.

Joni K O Alvesalo·Antti Siiskonen·Mikko J Vainio·Päivi S M Tammela·Pia M Vuorela
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Abstract

High throughput screening drug discovery utilizes large and expensive compound libraries. As an alternative, a smaller targeted library can be constructed with the aid of the 3D structure of the target molecule. We used the X-ray crystal structure of a protein homologous to the selected target in creation of a small focused library and evaluated inhibition potential of this library against Chlamydia pneumoniae, a common pathogen recently linked to atherosclerosis and risk of myocardial infarction.

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AcetamidesAnti-Bacterial AgentsBacillus subtilisBenzamidesBenzimidazolesBinding SitesCell LineCell SurvivalChlamydophila pneumoniaeCrystallography, X-RayDatabases, FactualDrug DesignHumansLigandsMethyltransferasesModels, MolecularOxadiazolesProtein ConformationPyridinesJournal ArticleResearch Support, Non-U.S. Gov't

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BibTeXRIS

Joni K O Alvesalo, Antti Siiskonen, Mikko J Vainio, Päivi S M Tammela, Pia M Vuorela. 2006-04-06. Similarity based virtual screening: a tool for targeted library design.. https://doi.org/10.1021/jm051209w

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