LigandScout: 3-d pharmacophores derived from protein-bound Ligands and their use as virtual screening filters
LigandScout: 3-d pharmacophores derived from protein-bound Ligands and their use as virtual screening filters
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DOI：
10.1021/ci049885e
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发表时间：
2005-01-01
影响因子：
5.6
通讯作者：
Langer, T
中科院分区：
文献类型：
--
作者：
Wolber, G;Langer, T
从蛋白质数据库中历史上生长的蛋白质-配体复合体档案中提取小的有机配体，并根据它们的化学特性和特征进行解释。随后，代表配体-受体相互作用的药效团从这些小分子及其周围的氨基酸中衍生出来。基于一组定义的只有六种类型的化学特征和体积约束，构建了三维药效团模型，该模型具有足够的选择性来识别所描述的结合模式，因此是大型化合物数据库的电子筛选的有用工具。给出了自动解释数据的配基提取和解释算法以及药效团生成技术，并作为应用实例应用于鼻病毒衣壳复合体。
From the historically grown archive of protein-ligand complexes in the Protein Data Bank small organic ligands are extracted and interpreted in terms of their chemical characteristics and features. Subsequently, pharmacophores representing ligand-receptor interaction are derived from each of these small molecules and its surrounding amino acids. Based on a defined set of only six types of chemical features and volume constraints, three-dimensional pharmacophore models are constructed, which are sufficiently selective to identify the described binding mode and are thus a useful tool for in-silico screening of large compound databases. The algorithms for ligand extraction and interpretation as well as the pharmacophore creation technique from the automatically interpreted data are presented and applied to a rhinovirus capsid complex as application example.