Pain Protein Database Modern drug discovery process rely on in silico methods to identify candidate molecules that have the highest potential in being developed into an effective drug. Repertoire of pain-related drugs currently available could potentially be increased using in silico approach. However, significant investments in terms of money, time and resources need to be made by pharmaceutical companies and researchers to develop a drug therefore an effective strategy is to do molecular docking. AutoDock is one of the software that has shown effectiveness in performing docking simulations but some of the procedures are manual and needs computational skills to install and run the program. Therefore, this research reports the development of a prototype webservice to perform docking that is integrated with a database of pain-related protein to facilitate pain researchers gain access to AutoDock and pave the way for development of effective drugs for pain. The project is designed as a web application built using Python as the programming language, Flask framework and PostgreSQL database as well as integration with AutoDock. The resulting prototype is demonstrated to be able to display html pages and successfully run at localhost:5000. The scripts for calling AutoDock functions were also successfully written for performing tasks not handled by AutoDock and also as a wrapper to call AutoDock functions. The scripts were able to be run and return the desired output. Python was selected as AutoDock is also written in the same language. Flask is a web framework for Python and PostgreSQL was selected as the database to benefit from its speed, efficiency and flexibility. The database is named as Pain Protein Database (PPDb). Development of the prototype illustrates the potential contribution to development of pain drug therapies if it is further developed into a full-fledged database website because the receptors and ligand for the disease is compiled into a single resource that could be used by users to perform molecular docking.
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