EasyMIFs and SiteHound: a toolkit for the identification of ligand-binding sites in protein structures
EasyMIFs and SiteHound: a toolkit for the identification of ligand-binding sites in protein structures
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DOI：
10.1093/bioinformatics/btp562
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发表时间：
2009-12-01
期刊：
影响因子：
5.8
通讯作者：
Sanchez, Roberto
中科院分区：
文献类型：
--
作者：
Ghersi, Dario;Sanchez, Roberto
SITEHOUND使用EASYMIFS产生的分子相互作用场（MIFs）来识别与配体相互作用倾向高的蛋白质结构区域。识别的结合位点的类型取决于MIF计算中使用的探针原子。EASYMIFS的输入是PDB。输出的MIF作为SITEHOUND的输入，SITEHOUND又产生一系列假定的结合位点。已经进行了SITEHOUND用于检测药物样分子和磷酸化配体结合位点的广泛测试。
SITEHOUND uses Molecular Interaction Fields (MIFs) produced by EASYMIFS to identify protein structure regions that show a high propensity for interaction with ligands. The type of binding site identified depends on the probe atom used in the MIF calculation. The input to EASYMIFS is a PDB. le of a protein structure; the output MIF serves as input to SITEHOUND, which in turn produces a list of putative binding sites. Extensive testing of SITEHOUND for the detection of binding sites for drug-like molecules and phosphorylated ligands has been carried out.