ChemDataBase 2: An Enhanced Chemical Database Management System for Virtual Screening

摘要

Virtual screening is a newly emerging method used in new drug research and development (R&D). The introduction of virtual screening immensely reduces R&D cycle and decreases R&D cost directly. Mass of chemical data used for virtual screening needs to be managed effectively in certain ways. We have developed the first release of ChemDataBase, but it only has the basic functions of chemical database which can not meet requirement of virtual screening fully. This paper investigates and implements the second and improved release of ChemDataBase which is better suitable for virtual screening. Compared with the first release, the second release has several new features. For one thing, it is based on CSGrid and supports accessing of Grid database created in CSGrid. For another thing, it adopts Hibernate framework for data persistence management. In addition, it can invoke data analysis software to analyze the results of virtual screening experiment. Finally, a case study in computational chemistry shows that the second release plays an important role in new drug R&D.