کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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439947 | 690911 | 2006 | 13 صفحه PDF | دانلود رایگان |
A protein consists of atoms. Given a protein, the automatic recognition of depressed regions on the surface of the protein, often called docking sites or pockets, is important for the analysis of interaction between a protein and a ligand and facilitates fast development of new drugs.Presented in this paper is a geometric approach for the detection of docking sites using β-shape which is based on the Voronoi diagram for atoms in Euclidean distance metric. We first propose a geometric construct called a β-shape which represents the proximity among atoms on the surface of a protein. Then, using the β-shape, which takes the size differences among different atoms into account, we present an algorithm to extract the pockets for the possible docking site on the surface of a protein.
Journal: Computer-Aided Design - Volume 38, Issue 5, May 2006, Pages 431–443