Study And Implementation Of Chemistry Database Application System ChemDataBase2

During the process of large-scale virtual screening experiment, chemists need to store mass molecule data, need to analyze the active site of specific target proteins and structure of a variety of types of small molecule compounds and inquiry or edit these small molecule compounds, need to convert format of chemical file according to requirement of the semi-flexible/flexible docking software for specific format, need to invoke data analysis software to analyze the docking results. Therefore, it is necessary to provide a visual chemical molecules data management environment for retrieval, editing and management of small chemical molecules. Although ChemDataBase has possessed some powerful function such as molecules importing, exporting, searching and editting, it is far from meeting the demands for virtual screening experiments. Therefore, we developed an improved chemistry database application system ChemDataBase2 based on ChemDataBase, which can satisfy the demands for virtual screening better.As the upgrade of ChemDataBase, ChemDataBase2 has some new characteristics and improved features.1. Adopting Hibernate framework for access to remote database. This satisfies the demand of virtual screening for mass data.2. mol2 file parsing and batch importing. This extends file types the system supports.3. File format converting. This satisfies requirement of the semi-flexible/ flexible docking software for specific format.4. Developing Data analysis software invoke molecule. This makes it can invoke data analysis software to analyze the results of molecule docking, which can help chemists get valuable information and inclusion.