药效基团与三维结构数据库.pptVIP

药效团模建及三维结构数据库搜寻 §7.1 分子三维结构数据库简介 /zinc/byvendor.shtml §7.3 药效基团及三维结构数据库搜寻 §7.3.2 基于受体的药效团构建的方法 Pharmacophore Searches 2D Substructure searches 3D Substructure searches single conformation multiple conformation (flexible) 2D Substructure Searching 2D Similarity Searching 3D Fragments Each fragment consists of 3 pharmacophoric points the distances between each pair of these points are binned and used to set fingerprint bits Molecular recognition – searching in 3D Pharmacophore search A pharmacophore is a 3-D representation of a protein (or other) binding site 3D Substructure Searching Spati