Design And Implementation Of Protein-Ligand Dynamic Interaction Analysis System

Protein-ligand interaction analysis is widely used in bioinformatics research,protein design,drug screening,small molecule chemical synthesis,and so on.There are also related tools in the research field to provide analysis services,but currently,there is a lack of interactive visualization interfaces and analysis services for protein-ligand dynamic trajectory interactions.Therefore,this thesis proposes a new system application for dynamic visualization of protein-ligand interactions,which aims to help users upload data quickly and easily,and obtain visualization results of interaction information.This system is implemented in the form of a website application service,which can simplify the user's use-steps to the greatest extent and is more intelligent and automated as a whole.The realization of the whole system has gone through five steps:background research,requirements analysis,overall system design,system development and implementation,system deployment and testing.The overall development is mainly divided into three parts: front-end,back-end and database.According to the functions,it consists of four parts: user upload data,task analysis,result visualization,and auxiliary business.The upload data function is mainly responsible for checking whether the task submitted by the user is normal and saving the task.Task analysis is the core function of the system,which realizes the storage,preprocessing,analysis and output of results.It mainly focuses on the implementation of the back-end,and the front-end page is only responsible for informing the user of the current analysis status.The result visualization mainly includes 2D visualization and3 D visualization.The 2D result information includes the interaction radar result graph,the interaction time distribution graph,and the protein-ligand stability analysis graph.The 3D visualization mainly includes dynamic,three-dimensional protein-ligand interaction results,and enables custom screening and analysis through interactive functions.Auxiliary services mainly include page request functions such as user documents,user tutorials,historical result query,and result download.In this paper,the whole system is also deployed to the server,and the whole system is tested and verified comprehensively to ensure the high reliability and security of the system.Some necessary techniques and tools are introduced in the development and implementation of this system.In the front-end,CSS,Bootstrap and j Query are mainly used to realize the design and development of the page.The back-end uses Django as the basic framework,and the PLIP algorithm based on functional representation and rule matching and filtering is used to realize the interactive calculation.The database realized by My SQL is responsible for saving user tasks and analysis results.In terms of system deployment,Nginx is selected as the proxy server,and Gunicorn,Supervisord and Init.d are used to achieve highly reliable services of the system.This paper provides a protein-ligand interaction website service with open access.It enables users to upload files,the system quickly analyzes the original data,and then feeds back the interaction and protein-ligand stability results.It provides service for bioinformatics research,drug design and other fields.