Virtual ligand screening against comparative protein structure models.
Virtual ligand screening against comparative protein structure models.
复制标题
针对比较蛋白质结构模型的虚拟配体筛选。
DOI：
10.1007/978-1-61779-465-0_8
复制
发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Sali,Andrej
中科院分区：
文献类型：
--
作者：
Fan,Hao;Irwin,JohnJ;Sali,Andrej
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.
