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Similarity based virtual screening: A tool for targeted library design

Research output: Contribution to journalArticleScientificpeer-review

Details

Original languageEnglish
Pages (from-to)2353-2356
Number of pages4
JournalJOURNAL OF MEDICINAL CHEMISTRY
Volume49
Issue number7
DOIs
Publication statusPublished - 6 Apr 2006
Externally publishedYes
Publication typeA1 Journal article-refereed

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.

Keywords

  • INHIBITORS, DISCOVERY, CHLAMYDIA, DISEASE