Research And Development Of Search Techology For Molecular Structure Database

Three-dimensional(3D) searching in a database of molecules based on their 3D characteristics has become a fast and effective approach to discover leading compounds.The goal of this paper is to design and implement a system which can search molecular structure database.This system is one part of the Drug Design Studio. Molecular Structure Database,Sub-Structure Match,Pharmacophore Model and 3D Structure Search algorithm are four base elements of 3D Structure Search.This paper has done a lot of thorough researches,and put forward some new algorithms and models. First,this paper describes its principle,development and applications in drug design.On 3D structure database segmentation,this paper firstly examines the current file format of molecular,and then design the relationship database structure according the file format . At last, this paper develop the program to convert the data in molecular file into molecular structure database.On 2D sub-structure matching segmentation,this paper implements the VF algorithm,which is the best efficirnt algorithm with VC++.On pharmacophore model segmentation,this paper has done the following work, first,develop a program to define the pharmacophore feature elements.then,this paper puts forward a new model,called extendible 3d-pharmacophore model.At last, by programming,this paper has proved the feasibility of generating EPM through several methods,for example:Graphics Environment Editoring, pharmacophore generation Based on Protein Complex Structure,Pharmacophore Automated recognition.On 3D Structure Search segmentation,base on 3D structure database,2D sub-structure matching algorithm, pharmacophore model ,and conformation explorer in DDS,this paper puts forward and implements a 3D structure search system based on tree structure.The meaning of this paper is that develop molecular stucture database searching system which has the inland property rights, and the software plateform for comprehensive drug design.The favor devoted to this field will sharply narrow the differences between our nation and developed countries in computer molecular design techniques,against the monopoly of overseas at present,replace external softwares by inexpensive,practical,novel and inland softwares,fundamentally to change our laggard molecular design environment,straight to provide the tools for molecular design projects in our country,thus,will have social,economic benefits apparently.