Improved And Realized The Scoring Function In Interactive Docking Game Based On WebAR

Computer aided drug design has been an important means of drug development with the development of computer technology and medicine. Molecular docking has become one of the main methods to study intermolecular interaction and predict complex structure. But it should be improved on user interaction of molecule docking and computation speed of scoring function in Web environment. In this paper, I designed a molecule docking game with AR, augmented reality, and improved the scoring function to find the best conformation in molecule docking in WebAR environment. The paper focuses on three part of work:First designed interactive docking game based on WebAR. I make the requirement analysis of interactive docking game based on WebAR, and design the frame structure and flow of docking to help users solve scientific problems in game.Second improved the scoring function based on local search. I narrow the scope of calculation to reduce unnecessary computation with improved the scoring function of Autodock. It is proved by experiment that improved on the computation speed.Last was the real-time communication between web and scoring function. I sent user interaction information of Web Front End to Message Oriented Middleware. Then Message Oriented Middleware forwarded them to scoring function. At last, Message Oriented Middleware got the scoring by scoring function and sent back to Web Front End to displayed to users.Through the study and implementation, the paper extend the range of the application of molecular docking, improved the interaction of molecule docking and the computation speed of scoring function to provide a new train of thought and new method of new drug design.