Collaborative drug design projects generate a tremendous amount of data which is used to guide the overall process from hit detection to lead optimization. Organizing and securely storing this data is a challenge on its own, especially since there are usually many different types of data from different team members with varying responsibilities. Furthermore, a lab might have several independent projects progressing in parallel, making automatic organization of data highly desirable. Thus a central repository for group members to store, organize, share, search, analyze, and publish data would greatly benefit academic drug discovery. To fulfill this need, we have developed a web-based application to store molecular data such as structures, spectra, synthetic routes, experimental measurements, and other data on a secure local server. Such a platform-independent data management solution will allow for more efficient collaboration between researchers and easier access to data in order to generate on the fly structure-activity relationship analyses and reports for publication, all within a standard web browser. The software is currently being tested and used in our lab and the code will be released to the scientific community as an open source project. In this way other groups will be able to clone and modify the application on their own local network to fit their specific needs.

Development of Web-based software for managing data in drug design

247th National Meeting (2014)

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