Research On Vitrual Screening Platform Based On Molecular Docking And Pharmacophore Detection

Molecular docking and pharmacophore search are very important methods of virtualscreening, and also front research subject of domestic and international, at present somepractical software has released. In the virtual screening scale process, it needs to use a lotof tools to perform various complex operations, and the characteristics of the cross subject,in practice we often met with many difficulties. This paper based on the familiar withpractical virtual screening’s software and auxiliary tools, and develop a virtual screeningintegration platform, the platform integrates two main virtual screening tools which is themolecular docking and pharmacophore search, and many kinds of auxiliary functionsoftware such as graphic display, formate conversation, clustering anlaysis, users can usethis platform to complete customization of virtual screening process flexiblely. Thispaper’s mainly research contents and the achievements are as follows:1. We study the most popular molecular docking and pharmacophore detectionstrategies of drug design, also reserach and evaluate all sorts of scoring function, andintegrate with these scoring function in virtual screening platform, users can constructindependent or a combination of the screening process according to the need.2. Achieves virtual screening platform’s graphical interface and making every stepoperation can be based on need through the graphics software for inspection and judgment.3. The platform provides the functions of screening results processing and clusteringanalysis. The experimental results can display and analysis in the platform.4. Choose a representative protein target-Thrombin protein target and DUD smallmolecules database for virtual screening experiment, separately using molecular dockingmethod and pharmacophore search method and the combination of the two methods do thisexperiment. The experimental results show the effectiveness of the platform.This paper offers an virtual screening’s framework, finally it discusses the virtualscreening platform’s advantages and disadvantages, and gives further research direction.