Similarity based virtual screening: A tool for targeted library design
Similarity based virtual screening: A tool for targeted library design
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DOI：
10.1021/jm051209w
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发表时间：
2006-04-06
影响因子：
7.3
通讯作者：
Vuorela, PM
中科院分区：
文献类型：
--
作者：
Alvesalo, JKO;Siiskonen, A;Vuorela, PM
高通量筛选药物发现利用大型且昂贵的化合物库。作为替代方案，可以借助于靶分子的3D结构构建更小的靶向文库。我们使用与所选靶标同源的蛋白质的X射线晶体结构来创建小的聚焦文库，并评估该文库对肺炎衣原体的抑制潜力，肺炎衣原体是最近与动脉粥样硬化和心肌梗死风险相关的常见病原体。
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.