针对比较蛋白质结构模型的虚拟配体筛选。
Virtual ligand screening against comparative protein structure models.
作者信息
Fan Hao, Irwin John J, Sali Andrej
机构信息
Department of Bioengineering & Therapeutic Sciences, California Institute for Quantitative Biosciences, University of California, San Francisco, CA, USA.
出版信息
Methods Mol Biol. 2012;819:105-26. doi: 10.1007/978-1-61779-465-0_8.
Abstract
Virtual ligand screening uses computation to discover new ligands of a protein by screening one or more of its structural models against a database of potential ligands. Comparative protein structure modeling extends the applicability of virtual screening beyond the atomic structures determined by X-ray crystallography or NMR spectroscopy. Here, we describe an integrated modeling and docking protocol, combining comparative modeling by MODELLER and virtual ligand screening by DOCK.
摘要
虚拟配体筛选利用计算方法，通过针对潜在配体数据库筛选蛋白质的一个或多个结构模型来发现该蛋白质的新配体。比较蛋白质结构建模将虚拟筛选的适用性扩展到了由X射线晶体学或核磁共振光谱法确定的原子结构之外。在这里，我们描述了一种集成的建模和对接方案，它结合了使用MODELLER进行的比较建模和使用DOCK进行的虚拟配体筛选。
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